(5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide

C93H102ClN21O21S — CID 172963898

About (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide

(5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide (PubChem CID 172963898) has the molecular formula C93H102ClN21O21S and a molecular weight of 1917.48 g/mol. Its IUPAC name is (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide
• PubChem CID: 172963898
• Molecular Formula: C93H102ClN21O21S
• Molecular Weight: 1917.48 g/mol
• Exact Mass: 1915.70
• IUPAC Name: (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide
• SMILES: Cc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(C)c5ccccc65)cc4c3)cc2c1.O=C=O.O=C=O.[H]/N=C(\N)CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](CC(=O)O)C(=O)CC(CSC1CC(=O)N(CCC(=O)N/N=C(/C)c2ccc(C(=O)N[C@H](C(=O)NC)C(C)C)cc2)C1=O)C(=O)O
• InChI: InChI=1S/C58H75N17O15S.C33H27ClN4O2.2CO2/c1-29(2)47(54(86)62-5)70-52(84)34-14-12-32(13-15-34)30(3)73-74-44(78)20-22-75-45(79)25-41(56(75)88)91-28-35(57(89)90)23-40(76)39(24-46(80)81)69-53(85)38(9-6-7-10-42(59)60)68-50(82)31(4)66-43(77)11-8-21-63-51(83)33-16-18-36(19-17-33)64-26-37-27-65-49-48(67-37)55(87)72-58(61)71-49;1-18-7-9-26-20(11-18)14-28(36-26)32(39)35-23-8-10-27-21(13-23)15-29(37-27)33(40)38-17-22(16-34)31-25-6-4-3-5-24(25)19(2)12-30(31)38;2*2-1-3/h12-19,27,29,31,35,38-39,41,47,64H,6-11,20-26,28H2,1-5H3,(H3,59,60)(H,62,86)(H,63,83)(H,66,77)(H,68,82)(H,69,85)(H,70,84)(H,74,78)(H,80,81)(H,89,90)(H3,61,65,71,72,87);3-15,22,36-37H,16-17H2,1-2H3,(H,35,39);;/b73-30-;;;/t31-,35?,38+,39+,41?,47-;;;/m0.../s1
• InChIKey: WTBPRWACZUFNAO-KIBYQEIESA-N
• XLogP: 6.30
• TPSA: 653.83 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.48
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide?

The IUPAC name of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide (CID 172963898) is (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide?

The canonical SMILES for (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide is Cc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(C)c5ccccc65)cc4c3)cc2c1.O=C=O.O=C=O.[H]/N=C(\N)CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)N[C@H](CC(=O)O)C(=O)CC(CSC1CC(=O)N(CCC(=O)N/N=C(/C)c2ccc(C(=O)N[C@H](C(=O)NC)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-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide?

The InChIKey is WTBPRWACZUFNAO-KIBYQEIESA-N. The full InChI is InChI=1S/C58H75N17O15S.C33H27ClN4O2.2CO2/c1-29(2)47(54(86)62-5)70-52(84)34-14-12-32(13-15-34)30(3)73-74-44(78)20-22-75-45(79)25-41(56(75)88)91-28-35(57(89)90)23-40(76)39(24-46(80)81)69-53(85)38(9-6-7-10-42(59)60)68-50(82)31(4)66-43(77)11-8-21-63-51(83)33-16-18-36(19-17-33)64-26-37-27-65-49-48(67-37)55(87)72-58(61)71-49;1-18-7-9-26-20(11-18)14-28(36-26)32(39)35-23-8-10-27-21(13-23)15-29(37-27)33(40)38-17-22(16-34)31-25-6-4-3-5-24(25)19(2)12-30(31)38;2*2-1-3/h12-19,27,29,31,35,38-39,41,47,64H,6-11,20-26,28H2,1-5H3,(H3,59,60)(H,62,86)(H,63,83)(H,66,77)(H,68,82)(H,69,85)(H,70,84)(H,74,78)(H,80,81)(H,89,90)(H3,61,65,71,72,87);3-15,22,36-37H,16-17H2,1-2H3,(H,35,39);;/b73-30-;;;/t31-,35?,38+,39+,41?,47-;;;/m0.../s1.

What are the key properties of (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide?

(5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide has a molecular weight of 1917.48 g/mol, XLogP of 6.30, 40 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[(2R)-7-amino-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-7-iminoheptanoyl]amino]-2-[[1-[3-[(2Z)-2-[1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethylidene]hydrazinyl]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxoheptanedioic acid;bis(carbon dioxide);N-[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 172963898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).