(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

C46H67ClN12O9S2 — CID 118476333

IUPAC(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C46H67ClN12O9S2/c1-25(2)38-44(67)56-33(23-36(48)60)41(64)57-34(45(68)59-18-6-11-35(59)43(66)54-30(39(62)52-26(3)4)10-5-17-51-46(49)50)24-69-19-8-12-37(61)53-31(21-27-13-15-28(47)16-14-27)40(63)55-32(42(65)58-38)22-29-9-7-20-70-29/h7,9,13-16,20,25-26,30-35,38H,5-6,8,10-12,17-19,21-24H2,1-4H3,(H2,48,60)(H,52,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,51)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
InChIKeySBGJNYGRUDHZFZ-PFAGHSOOSA-N
MW1031.70 g/mol
LogP-0.28
Rot. Bonds16

About (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 118476333) has the molecular formula C46H67ClN12O9S2 and a molecular weight of 1031.70 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID118476333
Molecular FormulaC46H67ClN12O9S2
Molecular Weight1031.70 g/mol
Exact Mass1030.43
IUPAC Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C46H67ClN12O9S2/c1-25(2)38-44(67)56-33(23-36(48)60)41(64)57-34(45(68)59-18-6-11-35(59)43(66)54-30(39(62)52-26(3)4)10-5-17-51-46(49)50)24-69-19-8-12-37(61)53-31(21-27-13-15-28(47)16-14-27)40(63)55-32(42(65)58-38)22-29-9-7-20-70-29/h7,9,13-16,20,25-26,30-35,38H,5-6,8,10-12,17-19,21-24H2,1-4H3,(H2,48,60)(H,52,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,51)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
InChIKeySBGJNYGRUDHZFZ-PFAGHSOOSA-N
XLogP-0.28
TPSA331.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.70
LogP ≤ 5-0.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (CID 118476333) is (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SBGJNYGRUDHZFZ-PFAGHSOOSA-N. The full InChI is InChI=1S/C46H67ClN12O9S2/c1-25(2)38-44(67)56-33(23-36(48)60)41(64)57-34(45(68)59-18-6-11-35(59)43(66)54-30(39(62)52-26(3)4)10-5-17-51-46(49)50)24-69-19-8-12-37(61)53-31(21-27-13-15-28(47)16-14-27)40(63)55-32(42(65)58-38)22-29-9-7-20-70-29/h7,9,13-16,20,25-26,30-35,38H,5-6,8,10-12,17-19,21-24H2,1-4H3,(H2,48,60)(H,52,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,51)/t30-,31+,32+,33+,34+,35+,38+/m1/s1.
What are the key properties of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1031.70 g/mol, XLogP of -0.28, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118476333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).