(5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid

C69H84N16O16S — CID 160785709

About (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid

(5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid (PubChem CID 160785709) has the molecular formula C69H84N16O16S and a molecular weight of 1425.59 g/mol. Its IUPAC name is (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid
• PubChem CID: 160785709
• Molecular Formula: C69H84N16O16S
• Molecular Weight: 1425.59 g/mol
• Exact Mass: 1424.60
• IUPAC Name: (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](CC(=O)O)C(=O)CC(CSC1CC(=O)N(CCC(=O)NN=C(C)c2ccc(OCC(=O)N[C@H](C(=O)Cc3ccc4[nH]c(C)cc4c3)C(C)C)cc2)C1=O)C(=O)O
• InChI: InChI=1S/C69H84N16O16S/c1-36(2)60(52(87)29-41-15-23-48-44(28-41)27-37(3)75-48)80-57(90)34-101-47-21-18-42(19-22-47)38(4)83-84-56(89)24-26-85-58(91)32-53(67(85)98)102-35-45(68(99)100)30-51(86)50(31-59(92)93)79-65(96)49(9-6-7-10-54(70)71)78-63(94)39(5)76-55(88)11-8-25-73-64(95)43-16-12-40(13-17-43)14-20-46-33-74-62-61(77-46)66(97)82-69(72)81-62/h12-13,15-19,21-23,27-28,33,36,39,45,49-50,53,60,75H,6-11,14,20,24-26,29-32,34-35H2,1-5H3,(H3,70,71)(H,73,95)(H,76,88)(H,78,94)(H,79,96)(H,80,90)(H,84,89)(H,92,93)(H,99,100)(H3,72,74,81,82,97)/t39-,45?,49+,50+,53?,60-/m0/s1
• InChIKey: ZSUWWDXKTQZQDD-GANBQLCJSA-N
• XLogP: 2.61
• TPSA: 505.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

The IUPAC name of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid (CID 160785709) is (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

The canonical SMILES for (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid is [H]/N=C(\N)CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](CC(=O)O)C(=O)CC(CSC1CC(=O)N(CCC(=O)NN=C(C)c2ccc(OCC(=O)N[C@H](C(=O)Cc3ccc4[nH]c(C)cc4c3)C(C)C)cc2)C1=O)C(=O)O.

What is the InChIKey of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

The InChIKey is ZSUWWDXKTQZQDD-GANBQLCJSA-N. The full InChI is InChI=1S/C69H84N16O16S/c1-36(2)60(52(87)29-41-15-23-48-44(28-41)27-37(3)75-48)80-57(90)34-101-47-21-18-42(19-22-47)38(4)83-84-56(89)24-26-85-58(91)32-53(67(85)98)102-35-45(68(99)100)30-51(86)50(31-59(92)93)79-65(96)49(9-6-7-10-54(70)71)78-63(94)39(5)76-55(88)11-8-25-73-64(95)43-16-12-40(13-17-43)14-20-46-33-74-62-61(77-46)66(97)82-69(72)81-62/h12-13,15-19,21-23,27-28,33,36,39,45,49-50,53,60,75H,6-11,14,20,24-26,29-32,34-35H2,1-5H3,(H3,70,71)(H,73,95)(H,76,88)(H,78,94)(H,79,96)(H,80,90)(H,84,89)(H,92,93)(H,99,100)(H3,72,74,81,82,97)/t39-,45?,49+,50+,53?,60-/m0/s1.

What are the key properties of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

(5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid has a molecular weight of 1425.59 g/mol, XLogP of 2.61, 40 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[2-[1-[4-[2-[[(3S)-4-methyl-1-(2-methyl-1H-indol-5-yl)-2-oxopentan-3-yl]amino]-2-oxoethoxy]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 160785709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).