(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid

(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid (PubChem CID 158077061) has the molecular formula C81H101N17O26S2 and a molecular weight of 1792.93 g/mol. Its IUPAC name is (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid.

Molecular Properties

Compound Name	(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid
PubChem CID	158077061
Molecular Formula	C81H101N17O26S2
Molecular Weight	1792.93 g/mol
Exact Mass	1791.65
IUPAC Name	(2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSSCCOC(=O)N1CCOC1[C@@H]1CC(=C)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)CC2CN3)cc1N)C(=O)O
InChI	InChI=1S/C81H101N17O26S2/c1-41-23-49-37-88-56-33-64(62(120-4)31-52(56)75(113)97(49)38-41)122-19-7-5-6-18-121-63-32-53(82)51(30-61(63)119-3)74(112)98-39-42(2)24-58(98)76-96(17-20-123-76)81(118)124-21-22-125-126-40-46(77(114)115)27-60(101)57(34-67(106)107)93-72(110)45(29-66(104)105)26-59(100)54(9-8-16-86-79(83)84)91-71(109)44(28-65(102)103)25-50(99)14-15-55(78(116)117)92-70(108)43-10-12-47(13-11-43)87-35-48-36-89-69-68(90-48)73(111)95-80(85)94-69/h10-13,30-33,36,44-46,49,54-55,57-58,76,87-88H,1-2,5-9,14-29,34-35,37-40,82H2,3-4H3,(H,91,109)(H,92,108)(H,93,110)(H,102,103)(H,104,105)(H,106,107)(H,114,115)(H,116,117)(H4,83,84,86)(H3,85,89,94,95,111)/t44-,45-,46-,49?,54-,55-,57-,58-,76?/m0/s1
InChIKey	FMMQGGADYOLPSI-WULJIDKDSA-N
XLogP	3.41
TPSA	650.85 Å²
H-Bond Donors	16
H-Bond Acceptors	31
Rotatable Bonds	50
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.93
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

The IUPAC name of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid (CID 158077061) is (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid.

What is the SMILES notation for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

The canonical SMILES for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CSSCCOC(=O)N1CCOC1[C@@H]1CC(=C)CN1C(=O)c1cc(OC)c(OCCCCCOc2cc3c(cc2OC)C(=O)N2CC(=C)CC2CN3)cc1N)C(=O)O.

What is the InChIKey of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

The InChIKey is FMMQGGADYOLPSI-WULJIDKDSA-N. The full InChI is InChI=1S/C81H101N17O26S2/c1-41-23-49-37-88-56-33-64(62(120-4)31-52(56)75(113)97(49)38-41)122-19-7-5-6-18-121-63-32-53(82)51(30-61(63)119-3)74(112)98-39-42(2)24-58(98)76-96(17-20-123-76)81(118)124-21-22-125-126-40-46(77(114)115)27-60(101)57(34-67(106)107)93-72(110)45(29-66(104)105)26-59(100)54(9-8-16-86-79(83)84)91-71(109)44(28-65(102)103)25-50(99)14-15-55(78(116)117)92-70(108)43-10-12-47(13-11-43)87-35-48-36-89-69-68(90-48)73(111)95-80(85)94-69/h10-13,30-33,36,44-46,49,54-55,57-58,76,87-88H,1-2,5-9,14-29,34-35,37-40,82H2,3-4H3,(H,91,109)(H,92,108)(H,93,110)(H,102,103)(H,104,105)(H,106,107)(H,114,115)(H,116,117)(H4,83,84,86)(H3,85,89,94,95,111)/t44-,45-,46-,49?,54-,55-,57-,58-,76?/m0/s1.

What are the key properties of (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid?

Where does this data come from?

All data for (2S,7S)-7-[[(4S,7S)-8-[[(2S,5R)-6-[2-[2-[(2S)-1-[2-amino-5-methoxy-4-[5-[(2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxyethyldisulfanyl]-1,5-dicarboxy-3-oxohexan-2-yl]amino]-1-carbamimidamido-7-(carboxymethyl)-5,8-dioxooctan-4-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxononanedioic acid is sourced from PubChem (CID 158077061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).