(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

C74H79ClN14O16S2 — CID 176536367

IUPAC(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4cc(C)ccc4[nH]3)ccc2[nH]1.CCC(=O)CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=C=O
InChIInChI=1S/C38H51N11O10S2.C35H28ClN3O4.CO2/c1-2-26(50)11-14-60-61-20-23(36(58)59)16-29(52)28(17-30(53)54)47-34(56)22(5-3-13-43-37(39)40)15-27(51)6-4-12-42-33(55)21-7-9-24(10-8-21)44-18-25-19-45-32-31(46-25)35(57)49-38(41)48-32;1-19-7-9-27-22(11-19)14-29(37-27)32(41)13-21-8-10-28-23(12-21)15-30(38-28)35(42)39-18-24(17-36)34-26-6-4-3-5-25(26)33(16-31(34)39)43-20(2)40;2-1-3/h7-10,19,22-23,28,44H,2-6,11-18,20H2,1H3,(H,42,55)(H,47,56)(H,53,54)(H,58,59)(H4,39,40,43)(H3,41,45,48,49,57);3-12,14-16,24,37-38H,13,17-18H2,1-2H3;/t22-,23+,28+;;/m1../s1
InChIKeyRTQYUCFMBFVVLF-AEXGPHGJSA-N
MW1520.11 g/mol
LogP8.28
Rot. Bonds35

About (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate

(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 176536367) has the molecular formula C74H79ClN14O16S2 and a molecular weight of 1520.11 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID176536367
Molecular FormulaC74H79ClN14O16S2
Molecular Weight1520.11 g/mol
Exact Mass1518.49
IUPAC Name(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4cc(C)ccc4[nH]3)ccc2[nH]1.CCC(=O)CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=C=O
InChIInChI=1S/C38H51N11O10S2.C35H28ClN3O4.CO2/c1-2-26(50)11-14-60-61-20-23(36(58)59)16-29(52)28(17-30(53)54)47-34(56)22(5-3-13-43-37(39)40)15-27(51)6-4-12-42-33(55)21-7-9-24(10-8-21)44-18-25-19-45-32-31(46-25)35(57)49-38(41)48-32;1-19-7-9-27-22(11-19)14-29(37-27)32(41)13-21-8-10-28-23(12-21)15-30(38-28)35(42)39-18-24(17-36)34-26-6-4-3-5-25(26)33(16-31(34)39)43-20(2)40;2-1-3/h7-10,19,22-23,28,44H,2-6,11-18,20H2,1H3,(H,42,55)(H,47,56)(H,53,54)(H,58,59)(H4,39,40,43)(H3,41,45,48,49,57);3-12,14-16,24,37-38H,13,17-18H2,1-2H3;/t22-,23+,28+;;/m1../s1
InChIKeyRTQYUCFMBFVVLF-AEXGPHGJSA-N
XLogP8.28
TPSA487.39 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001520.11
LogP ≤ 58.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 176536367) is (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(CC(=O)c3cc4cc(C)ccc4[nH]3)ccc2[nH]1.CCC(=O)CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=C=O.
What is the InChIKey of (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is RTQYUCFMBFVVLF-AEXGPHGJSA-N. The full InChI is InChI=1S/C38H51N11O10S2.C35H28ClN3O4.CO2/c1-2-26(50)11-14-60-61-20-23(36(58)59)16-29(52)28(17-30(53)54)47-34(56)22(5-3-13-43-37(39)40)15-27(51)6-4-12-42-33(55)21-7-9-24(10-8-21)44-18-25-19-45-32-31(46-25)35(57)49-38(41)48-32;1-19-7-9-27-22(11-19)14-29(37-27)32(41)13-21-8-10-28-23(12-21)15-30(38-28)35(42)39-18-24(17-36)34-26-6-4-3-5-25(26)33(16-31(34)39)43-20(2)40;2-1-3/h7-10,19,22-23,28,44H,2-6,11-18,20H2,1H3,(H,42,55)(H,47,56)(H,53,54)(H,58,59)(H4,39,40,43)(H3,41,45,48,49,57);3-12,14-16,24,37-38H,13,17-18H2,1-2H3;/t22-,23+,28+;;/m1../s1.
What are the key properties of (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate?
(2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 1520.11 g/mol, XLogP of 8.28, 35 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxo-2-[(3-oxopentyldisulfanyl)methyl]heptanedioic acid;carbon dioxide;[1-(chloromethyl)-3-[5-[2-(5-methyl-1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 176536367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).