(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide

C44H65N11O9S2 — CID 90469676

IUPAC(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1
InChIInChI=1S/C44H65N11O9S2/c1-25(2)37-42(63)52-32(22-35(45)57)39(60)53-33(43(64)55-17-5-10-34(55)41(62)49-28(23-56)8-4-16-48-44(46)47)24-65-18-7-11-36(58)50-30(20-27-14-12-26(3)13-15-27)38(59)51-31(40(61)54-37)21-29-9-6-19-66-29/h6,9,12-15,19,25,28,30-34,37,56H,4-5,7-8,10-11,16-18,20-24H2,1-3H3,(H2,45,57)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,60)(H,54,61)(H4,46,47,48)/t28-,30+,31+,32+,33+,34+,37+/m1/s1
InChIKeyWHMLPNFMBZYKCE-VFQJFNODSA-N
MW956.21 g/mol
LogP-1.15
Rot. Bonds15

About (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90469676) has the molecular formula C44H65N11O9S2 and a molecular weight of 956.21 g/mol. Its IUPAC name is (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID90469676
Molecular FormulaC44H65N11O9S2
Molecular Weight956.21 g/mol
Exact Mass955.44
IUPAC Name(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1
InChIInChI=1S/C44H65N11O9S2/c1-25(2)37-42(63)52-32(22-35(45)57)39(60)53-33(43(64)55-17-5-10-34(55)41(62)49-28(23-56)8-4-16-48-44(46)47)24-65-18-7-11-36(58)50-30(20-27-14-12-26(3)13-15-27)38(59)51-31(40(61)54-37)21-29-9-6-19-66-29/h6,9,12-15,19,25,28,30-34,37,56H,4-5,7-8,10-11,16-18,20-24H2,1-3H3,(H2,45,57)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,60)(H,54,61)(H4,46,47,48)/t28-,30+,31+,32+,33+,34+,37+/m1/s1
InChIKeyWHMLPNFMBZYKCE-VFQJFNODSA-N
XLogP-1.15
TPSA322.63 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.21
LogP ≤ 5-1.15
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-methylphenyl)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-hydroxypentan-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-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide (CID 90469676) is (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-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-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1.
What is the InChIKey of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is WHMLPNFMBZYKCE-VFQJFNODSA-N. The full InChI is InChI=1S/C44H65N11O9S2/c1-25(2)37-42(63)52-32(22-35(45)57)39(60)53-33(43(64)55-17-5-10-34(55)41(62)49-28(23-56)8-4-16-48-44(46)47)24-65-18-7-11-36(58)50-30(20-27-14-12-26(3)13-15-27)38(59)51-31(40(61)54-37)21-29-9-6-19-66-29/h6,9,12-15,19,25,28,30-34,37,56H,4-5,7-8,10-11,16-18,20-24H2,1-3H3,(H2,45,57)(H,49,62)(H,50,58)(H,51,59)(H,52,63)(H,53,60)(H,54,61)(H4,46,47,48)/t28-,30+,31+,32+,33+,34+,37+/m1/s1.
What are the key properties of (2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 956.21 g/mol, XLogP of -1.15, 15 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-methylphenyl)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-hydroxypentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90469676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).