(2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid

C70H89N19O23S3 — CID 172930555

About (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid

(2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid (PubChem CID 172930555) has the molecular formula C70H89N19O23S3 and a molecular weight of 1660.79 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid
• PubChem CID: 172930555
• Molecular Formula: C70H89N19O23S3
• Molecular Weight: 1660.79 g/mol
• Exact Mass: 1659.55
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)N/N=C(\C)CCC(=O)NCCSSCCCC2=C(C)C(=O)C3=C(C2=O)[C@@H](COC(N)=O)[C@@]2(OC)[C@H]4N[C@H]4CN32)C1=O)C(=O)O
• InChI: InChI=1S/C70H89N19O23S3/c1-32(8-14-48(92)75-18-21-115-114-20-5-7-39-33(2)57(100)56-54(58(39)101)40(30-112-69(74)110)70(111-3)59-44(81-59)29-89(56)70)86-87-50(94)16-19-88-51(95)26-47(64(88)105)113-31-36(65(106)107)23-46(91)43(25-53(98)99)83-62(103)35(6-4-17-76-67(71)72)22-45(90)42(24-52(96)97)80-49(93)15-13-41(66(108)109)82-61(102)34-9-11-37(12-10-34)77-27-38-28-78-60-55(79-38)63(104)85-68(73)84-60/h9-12,28,35-36,40-44,47,59,77,81H,4-8,13-27,29-31H2,1-3H3,(H2,74,110)(H,75,92)(H,80,93)(H,82,102)(H,83,103)(H,87,94)(H,96,97)(H,98,99)(H,106,107)(H,108,109)(H4,71,72,76)(H3,73,78,84,85,104)/b86-32+/t35-,36+,40-,41+,42+,43+,44+,47?,59+,70-/m1/s1
• InChIKey: URJKYHQUQUKWIT-AYXGACPHSA-N
• XLogP: -1.46
• TPSA: 670.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.79
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid (CID 172930555) is (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSC1CC(=O)N(CCC(=O)N/N=C(\C)CCC(=O)NCCSSCCCC2=C(C)C(=O)C3=C(C2=O)[C@@H](COC(N)=O)[C@@]2(OC)[C@H]4N[C@H]4CN32)C1=O)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

The InChIKey is URJKYHQUQUKWIT-AYXGACPHSA-N. The full InChI is InChI=1S/C70H89N19O23S3/c1-32(8-14-48(92)75-18-21-115-114-20-5-7-39-33(2)57(100)56-54(58(39)101)40(30-112-69(74)110)70(111-3)59-44(81-59)29-89(56)70)86-87-50(94)16-19-88-51(95)26-47(64(88)105)113-31-36(65(106)107)23-46(91)43(25-53(98)99)83-62(103)35(6-4-17-76-67(71)72)22-45(90)42(24-52(96)97)80-49(93)15-13-41(66(108)109)82-61(102)34-9-11-37(12-10-34)77-27-38-28-78-60-55(79-38)63(104)85-68(73)84-60/h9-12,28,35-36,40-44,47,59,77,81H,4-8,13-27,29-31H2,1-3H3,(H2,74,110)(H,75,92)(H,80,93)(H,82,102)(H,83,103)(H,87,94)(H,96,97)(H,98,99)(H,106,107)(H,108,109)(H4,71,72,76)(H3,73,78,84,85,104)/b86-32+/t35-,36+,40-,41+,42+,43+,44+,47?,59+,70-/m1/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid?

(2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid has a molecular weight of 1660.79 g/mol, XLogP of -1.46, 48 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-2-(3-carbamimidamidopropyl)-6-carboxy-4-oxohexanoyl]amino]-2-[[1-[3-[(2E)-2-[5-[2-[3-[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]propyldisulfanyl]ethylamino]-5-oxopentan-2-ylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 172930555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).