(2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C47H69ClN12O10S2 — CID 118476331

IUPAC(2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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/C47H69ClN12O10S2/c1-25(2)22-53-40(64)31(9-5-15-52-47(50)51)55-44(68)36-19-29(61)23-60(36)46(70)35-24-71-16-7-10-38(63)54-32(18-27-11-13-28(48)14-12-27)41(65)56-33(20-30-8-6-17-72-30)43(67)59-39(26(3)4)45(69)57-34(21-37(49)62)42(66)58-35/h6,8,11-14,17,25-26,29,31-36,39,61H,5,7,9-10,15-16,18-24H2,1-4H3,(H2,49,62)(H,53,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,52)/t29-,31-,32+,33+,34+,35+,36+,39+/m1/s1
InChIKeyUZGJTFXSPGRCLZ-QFKAHRFRSA-N
MW1061.73 g/mol
LogP-1.06
Rot. Bonds17

About (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118476331) has the molecular formula C47H69ClN12O10S2 and a molecular weight of 1061.73 g/mol. Its IUPAC name is (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118476331
Molecular FormulaC47H69ClN12O10S2
Molecular Weight1061.73 g/mol
Exact Mass1060.44
IUPAC Name(2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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/C47H69ClN12O10S2/c1-25(2)22-53-40(64)31(9-5-15-52-47(50)51)55-44(68)36-19-29(61)23-60(36)46(70)35-24-71-16-7-10-38(63)54-32(18-27-11-13-28(48)14-12-27)41(65)56-33(20-30-8-6-17-72-30)43(67)59-39(26(3)4)45(69)57-34(21-37(49)62)42(66)58-35/h6,8,11-14,17,25-26,29,31-36,39,61H,5,7,9-10,15-16,18-24H2,1-4H3,(H2,49,62)(H,53,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,52)/t29-,31-,32+,33+,34+,35+,36+,39+/m1/s1
InChIKeyUZGJTFXSPGRCLZ-QFKAHRFRSA-N
XLogP-1.06
TPSA351.73 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.73
LogP ≤ 5-1.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 118476331) is (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is UZGJTFXSPGRCLZ-QFKAHRFRSA-N. The full InChI is InChI=1S/C47H69ClN12O10S2/c1-25(2)22-53-40(64)31(9-5-15-52-47(50)51)55-44(68)36-19-29(61)23-60(36)46(70)35-24-71-16-7-10-38(63)54-32(18-27-11-13-28(48)14-12-27)41(65)56-33(20-30-8-6-17-72-30)43(67)59-39(26(3)4)45(69)57-34(21-37(49)62)42(66)58-35/h6,8,11-14,17,25-26,29,31-36,39,61H,5,7,9-10,15-16,18-24H2,1-4H3,(H2,49,62)(H,53,64)(H,54,63)(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H4,50,51,52)/t29-,31-,32+,33+,34+,35+,36+,39+/m1/s1.
What are the key properties of (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1061.73 g/mol, XLogP of -1.06, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-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-(2-methylpropylamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118476331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).