2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one

C83H154FN45O22 — CID 158535891

About 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one

2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one (PubChem CID 158535891) has the molecular formula C83H154FN45O22 and a molecular weight of 2153.44 g/mol. Its IUPAC name is 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one.

Molecular Properties

• Compound Name: 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one
• PubChem CID: 158535891
• Molecular Formula: C83H154FN45O22
• Molecular Weight: 2153.44 g/mol
• Exact Mass: 2152.23
• IUPAC Name: 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one
• SMILES: CC(=O)CCc1cn(CCF)nn1.[H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@@H](NC(=O)C(CCC(=O)O)NNC(CC(=O)O)C(=O)O)C(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)CN
• InChI: InChI=1S/C75H142N42O21.C8H12FN3O/c1-36(2)54(115-64(135)46(21-22-51(120)121)116-117-48(66(137)138)33-53(124)125)65(136)114-47(32-52(122)123)55(126)104-35-50(119)105-38(13-4-24-96-68(79)80)56(127)107-40(15-6-26-98-70(83)84)58(129)109-42(17-8-28-100-72(87)88)60(131)111-44(19-10-30-102-74(91)92)62(133)113-45(20-11-31-103-75(93)94)63(134)112-43(18-9-29-101-73(89)90)61(132)110-41(16-7-27-99-71(85)86)59(130)108-39(14-5-25-97-69(81)82)57(128)106-37(49(118)34-76)12-3-23-95-67(77)78;1-7(13)2-3-8-6-12(5-4-9)11-10-8/h36-48,54,116-117H,3-35,76H2,1-2H3,(H,104,126)(H,105,119)(H,106,128)(H,107,127)(H,108,130)(H,109,129)(H,110,132)(H,111,131)(H,112,134)(H,113,133)(H,114,136)(H,115,135)(H,120,121)(H,122,123)(H,124,125)(H,137,138)(H4,77,78,95)(H4,79,80,96)(H4,81,82,97)(H4,83,84,98)(H4,85,86,99)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103);6H,2-5H2,1H3/t37-,38?,39-,40-,41?,42?,43-,44-,45?,46?,47?,48?,54-;/m0./s1
• InChIKey: HNYBKPYXVZGASF-PVPATVAZSA-N
• XLogP: -14.51
• TPSA: 1170.43 Ų
• H-Bond Donors: 46
• H-Bond Acceptors: 33
• Rotatable Bonds: 79
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.44
LogP ≤ 5	-14.51
H-Bond Donors ≤ 5	46
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?

The IUPAC name of 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one (CID 158535891) is 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one.

What is the SMILES notation for 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?

The canonical SMILES for 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one is CC(=O)CCc1cn(CCF)nn1.[H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@@H](NC(=O)C(CCC(=O)O)NNC(CC(=O)O)C(=O)O)C(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)CN.

What is the InChIKey of 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?

The InChIKey is HNYBKPYXVZGASF-PVPATVAZSA-N. The full InChI is InChI=1S/C75H142N42O21.C8H12FN3O/c1-36(2)54(115-64(135)46(21-22-51(120)121)116-117-48(66(137)138)33-53(124)125)65(136)114-47(32-52(122)123)55(126)104-35-50(119)105-38(13-4-24-96-68(79)80)56(127)107-40(15-6-26-98-70(83)84)58(129)109-42(17-8-28-100-72(87)88)60(131)111-44(19-10-30-102-74(91)92)62(133)113-45(20-11-31-103-75(93)94)63(134)112-43(18-9-29-101-73(89)90)61(132)110-41(16-7-27-99-71(85)86)59(130)108-39(14-5-25-97-69(81)82)57(128)106-37(49(118)34-76)12-3-23-95-67(77)78;1-7(13)2-3-8-6-12(5-4-9)11-10-8/h36-48,54,116-117H,3-35,76H2,1-2H3,(H,104,126)(H,105,119)(H,106,128)(H,107,127)(H,108,130)(H,109,129)(H,110,132)(H,111,131)(H,112,134)(H,113,133)(H,114,136)(H,115,135)(H,120,121)(H,122,123)(H,124,125)(H,137,138)(H4,77,78,95)(H4,79,80,96)(H4,81,82,97)(H4,83,84,98)(H4,85,86,99)(H4,87,88,100)(H4,89,90,101)(H4,91,92,102)(H4,93,94,103);6H,2-5H2,1H3/t37-,38?,39-,40-,41?,42?,43-,44-,45?,46?,47?,48?,54-;/m0./s1.

What are the key properties of 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one?

2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one has a molecular weight of 2153.44 g/mol, XLogP of -14.51, 79 rotatable bonds, 46 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one is sourced from PubChem (CID 158535891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).