(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C67H102N14O33S — CID 146406177

About (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146406177) has the molecular formula C67H102N14O33S and a molecular weight of 1663.68 g/mol. Its IUPAC name is (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146406177
• Molecular Formula: C67H102N14O33S
• Molecular Weight: 1663.68 g/mol
• Exact Mass: 1662.65
• IUPAC Name: (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(C)=O
• InChI: InChI=1S/C67H102N14O33S/c1-32(2)28-43(59(105)70-29-46(83)71-44(31-115-4)33(3)82)80-67(113)45-6-5-26-81(45)47(84)30-114-27-25-69-58(104)35(8-17-49(87)88)73-61(107)37(10-19-51(91)92)75-63(109)39(12-21-53(95)96)77-65(111)41(14-23-55(99)100)79-66(112)42(15-24-56(101)102)78-64(110)40(13-22-54(97)98)76-62(108)38(11-20-52(93)94)74-60(106)36(9-18-50(89)90)72-57(103)34(68)7-16-48(85)86/h32,34-45H,5-31,68H2,1-4H3,(H,69,104)(H,70,105)(H,71,83)(H,72,103)(H,73,107)(H,74,106)(H,75,109)(H,76,108)(H,77,111)(H,78,110)(H,79,112)(H,80,113)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44?,45?/m1/s1
• InChIKey: WYOKSCMMGIMRFC-RZPFLZTNSA-N
• XLogP: -6.82
• TPSA: 757.53 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 60
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.68
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 146406177) is (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCC(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)COCCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(C)=O.

What is the InChIKey of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WYOKSCMMGIMRFC-RZPFLZTNSA-N. The full InChI is InChI=1S/C67H102N14O33S/c1-32(2)28-43(59(105)70-29-46(83)71-44(31-115-4)33(3)82)80-67(113)45-6-5-26-81(45)47(84)30-114-27-25-69-58(104)35(8-17-49(87)88)73-61(107)37(10-19-51(91)92)75-63(109)39(12-21-53(95)96)77-65(111)41(14-23-55(99)100)79-66(112)42(15-24-56(101)102)78-64(110)40(13-22-54(97)98)76-62(108)38(11-20-52(93)94)74-60(106)36(9-18-50(89)90)72-57(103)34(68)7-16-48(85)86/h32,34-45H,5-31,68H2,1-4H3,(H,69,104)(H,70,105)(H,71,83)(H,72,103)(H,73,107)(H,74,106)(H,75,109)(H,76,108)(H,77,111)(H,78,110)(H,79,112)(H,80,113)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44?,45?/m1/s1.

What are the key properties of (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1663.68 g/mol, XLogP of -6.82, 60 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[2-[[(2S)-4-methyl-1-[[2-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146406177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).