(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide

C76H143N35O14S2 — CID 158216334

About (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide (PubChem CID 158216334) has the molecular formula C76H143N35O14S2 and a molecular weight of 1835.34 g/mol. Its IUPAC name is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide
• PubChem CID: 158216334
• Molecular Formula: C76H143N35O14S2
• Molecular Weight: 1835.34 g/mol
• Exact Mass: 1834.10
• IUPAC Name: (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide
• SMILES: [H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CS)C(N)=O
• InChI: InChI=1S/C76H143N35O14S2/c1-4-14-60(118)106-54(41-127-3)55(113)33-42(2)62(120)105-39-48(112)34-43(15-5-24-96-68(78)79)63(121)107-49(20-10-29-101-73(88)89)56(114)35-44(16-6-25-97-69(80)81)64(122)108-50(21-11-30-102-74(90)91)57(115)36-45(17-7-26-98-70(82)83)65(123)109-51(22-12-31-103-75(92)93)58(116)37-46(18-8-27-99-71(84)85)66(124)110-52(23-13-32-104-76(94)95)59(117)38-47(19-9-28-100-72(86)87)67(125)111-53(40-126)61(77)119/h42-47,49-54,126H,4-41H2,1-3H3,(H2,77,119)(H,105,120)(H,106,118)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H4,78,79,96)(H4,80,81,97)(H4,82,83,98)(H4,84,85,99)(H4,86,87,100)(H4,88,89,101)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)/t42-,43+,44+,45?,46+,47+,49-,50-,51-,52-,53-,54+/m1/s1
• InChIKey: XILLKVYNPKROLH-VQUUSXKXSA-N
• XLogP: -6.57
• TPSA: 906.31 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 25
• Rotatable Bonds: 73
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.34
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	25

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide?

The IUPAC name of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide (CID 158216334) is (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide.

What is the SMILES notation for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide?

The canonical SMILES for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide is [H]/N=C(\N)NCCCC(CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CS)C(N)=O.

What is the InChIKey of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide?

The InChIKey is XILLKVYNPKROLH-VQUUSXKXSA-N. The full InChI is InChI=1S/C76H143N35O14S2/c1-4-14-60(118)106-54(41-127-3)55(113)33-42(2)62(120)105-39-48(112)34-43(15-5-24-96-68(78)79)63(121)107-49(20-10-29-101-73(88)89)56(114)35-44(16-6-25-97-69(80)81)64(122)108-50(21-11-30-102-74(90)91)57(115)36-45(17-7-26-98-70(82)83)65(123)109-51(22-12-31-103-75(92)93)58(116)37-46(18-8-27-99-71(84)85)66(124)110-52(23-13-32-104-76(94)95)59(117)38-47(19-9-28-100-72(86)87)67(125)111-53(40-126)61(77)119/h42-47,49-54,126H,4-41H2,1-3H3,(H2,77,119)(H,105,120)(H,106,118)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H4,78,79,96)(H4,80,81,97)(H4,82,83,98)(H4,84,85,99)(H4,86,87,100)(H4,88,89,101)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)/t42-,43+,44+,45?,46+,47+,49-,50-,51-,52-,53-,54+/m1/s1.

What are the key properties of (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide?

(2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide has a molecular weight of 1835.34 g/mol, XLogP of -6.57, 73 rotatable bonds, 36 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(4R,7S)-7-[[(4R,7S)-7-[[(4R,7S)-7-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanamide is sourced from PubChem (CID 158216334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).