(2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C46H73N15O12S2 — CID 73346917

IUPAC(2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C46H73N15O12S2/c1-6-23(2)35-42(70)56-27(15-16-32(47)62)38(66)57-29(20-33(48)63)39(67)59-30(22-74-75-46(3,4)36(50)43(71)58-28(40(68)60-35)19-24-11-13-25(73-5)14-12-24)44(72)61-18-8-10-31(61)41(69)55-26(9-7-17-53-45(51)52)37(65)54-21-34(49)64/h11-14,23,26-31,35-36H,6-10,15-22,50H2,1-5H3,(H2,47,62)(H2,48,63)(H2,49,64)(H,54,65)(H,55,69)(H,56,70)(H,57,66)(H,58,71)(H,59,67)(H,60,68)(H4,51,52,53)/t23-,26-,27-,28+,29+,30+,31-,35-,36-/m0/s1
InChIKeyGCRNYHBJICLOFG-GYRFZLPOSA-N
MW1092.32 g/mol
LogP-4.52
Rot. Bonds20

About (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73346917) has the molecular formula C46H73N15O12S2 and a molecular weight of 1092.32 g/mol. Its IUPAC name is (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID73346917
Molecular FormulaC46H73N15O12S2
Molecular Weight1092.32 g/mol
Exact Mass1091.50
IUPAC Name(2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C46H73N15O12S2/c1-6-23(2)35-42(70)56-27(15-16-32(47)62)38(66)57-29(20-33(48)63)39(67)59-30(22-74-75-46(3,4)36(50)43(71)58-28(40(68)60-35)19-24-11-13-25(73-5)14-12-24)44(72)61-18-8-10-31(61)41(69)55-26(9-7-17-53-45(51)52)37(65)54-21-34(49)64/h11-14,23,26-31,35-36H,6-10,15-22,50H2,1-5H3,(H2,47,62)(H2,48,63)(H2,49,64)(H,54,65)(H,55,69)(H,56,70)(H,57,66)(H,58,71)(H,59,67)(H,60,68)(H4,51,52,53)/t23-,26-,27-,28+,29+,30+,31-,35-,36-/m0/s1
InChIKeyGCRNYHBJICLOFG-GYRFZLPOSA-N
XLogP-4.52
TPSA452.93 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.32
LogP ≤ 5-4.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 73346917) is (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GCRNYHBJICLOFG-GYRFZLPOSA-N. The full InChI is InChI=1S/C46H73N15O12S2/c1-6-23(2)35-42(70)56-27(15-16-32(47)62)38(66)57-29(20-33(48)63)39(67)59-30(22-74-75-46(3,4)36(50)43(71)58-28(40(68)60-35)19-24-11-13-25(73-5)14-12-24)44(72)61-18-8-10-31(61)41(69)55-26(9-7-17-53-45(51)52)37(65)54-21-34(49)64/h11-14,23,26-31,35-36H,6-10,15-22,50H2,1-5H3,(H2,47,62)(H2,48,63)(H2,49,64)(H,54,65)(H,55,69)(H,56,70)(H,57,66)(H,58,71)(H,59,67)(H,60,68)(H4,51,52,53)/t23-,26-,27-,28+,29+,30+,31-,35-,36-/m0/s1.
What are the key properties of (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1092.32 g/mol, XLogP of -4.52, 20 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S,7R,10S,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73346917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).