(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C46H47N11O14S2 — CID 135189011

IUPAC(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc(SSCC(NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4cc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C46H47N11O14S2/c1-20-34(48)38(60)33-26(18-70-44(49)67)46(69-2)39-30(16-56(46)36(33)37(20)59)57(39)45(68)71-17-21-3-9-25(10-4-21)73-72-19-29(43(65)66)53-32(58)12-11-27(42(63)64)54-40(61)22-5-7-23(8-6-22)50-14-24-15-51-28-13-31(47)55-41(62)35(28)52-24/h3-10,13,15,26-27,29-30,39,50H,11-12,14,16-19,48H2,1-2H3,(H2,49,67)(H,53,58)(H,54,61)(H,63,64)(H,65,66)(H3,47,55,62)/t26-,27+,29?,30+,39+,46-,57?/m1/s1
InChIKeyVJOUOYCBTHHNKZ-KJIFNPSASA-N
MW1042.08 g/mol
LogP1.20
Rot. Bonds20

About (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 135189011) has the molecular formula C46H47N11O14S2 and a molecular weight of 1042.08 g/mol. Its IUPAC name is (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID135189011
Molecular FormulaC46H47N11O14S2
Molecular Weight1042.08 g/mol
Exact Mass1041.27
IUPAC Name(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc(SSCC(NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4cc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C46H47N11O14S2/c1-20-34(48)38(60)33-26(18-70-44(49)67)46(69-2)39-30(16-56(46)36(33)37(20)59)57(39)45(68)71-17-21-3-9-25(10-4-21)73-72-19-29(43(65)66)53-32(58)12-11-27(42(63)64)54-40(61)22-5-7-23(8-6-22)50-14-24-15-51-28-13-31(47)55-41(62)35(28)52-24/h3-10,13,15,26-27,29-30,39,50H,11-12,14,16-19,48H2,1-2H3,(H2,49,67)(H,53,58)(H,54,61)(H,63,64)(H,65,66)(H3,47,55,62)/t26-,27+,29?,30+,39+,46-,57?/m1/s1
InChIKeyVJOUOYCBTHHNKZ-KJIFNPSASA-N
XLogP1.20
TPSA383.75 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.08
LogP ≤ 51.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 135189011) is (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)OCc1ccc(SSCC(NC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4cc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is VJOUOYCBTHHNKZ-KJIFNPSASA-N. The full InChI is InChI=1S/C46H47N11O14S2/c1-20-34(48)38(60)33-26(18-70-44(49)67)46(69-2)39-30(16-56(46)36(33)37(20)59)57(39)45(68)71-17-21-3-9-25(10-4-21)73-72-19-29(43(65)66)53-32(58)12-11-27(42(63)64)54-40(61)22-5-7-23(8-6-22)50-14-24-15-51-28-13-31(47)55-41(62)35(28)52-24/h3-10,13,15,26-27,29-30,39,50H,11-12,14,16-19,48H2,1-2H3,(H2,49,67)(H,53,58)(H,54,61)(H,63,64)(H,65,66)(H3,47,55,62)/t26-,27+,29?,30+,39+,46-,57?/m1/s1.
What are the key properties of (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1042.08 g/mol, XLogP of 1.20, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[2-[[4-[[(4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carbonyl]oxymethyl]phenyl]disulfanyl]-1-carboxyethyl]amino]-2-[[4-[(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135189011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).