(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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C45H65ClN12O9S2 — CID 90468623

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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=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/C45H65ClN12O9S2/c1-4-50-38(61)29(10-5-17-51-45(48)49)53-42(65)34-11-6-18-58(34)44(67)33-24-68-19-8-12-36(60)52-30(21-26-13-15-27(46)16-14-26)39(62)54-31(22-28-9-7-20-69-28)41(64)57-37(25(2)3)43(66)55-32(23-35(47)59)40(63)56-33/h7,9,13-16,20,25,29-34,37H,4-6,8,10-12,17-19,21-24H2,1-3H3,(H2,47,59)(H,50,61)(H,52,60)(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H4,48,49,51)/t29-,30+,31+,32+,33+,34+,37+/m1/s1
InChIKeyRFHOITXXXIKXFJ-FPWPIVABSA-N
MW1017.68 g/mol
LogP-0.67
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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90468623) has the molecular formula C45H65ClN12O9S2 and a molecular weight of 1017.68 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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID90468623
Molecular FormulaC45H65ClN12O9S2
Molecular Weight1017.68 g/mol
Exact Mass1016.41
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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=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/C45H65ClN12O9S2/c1-4-50-38(61)29(10-5-17-51-45(48)49)53-42(65)34-11-6-18-58(34)44(67)33-24-68-19-8-12-36(60)52-30(21-26-13-15-27(46)16-14-26)39(62)54-31(22-28-9-7-20-69-28)41(64)57-37(25(2)3)43(66)55-32(23-35(47)59)40(63)56-33/h7,9,13-16,20,25,29-34,37H,4-6,8,10-12,17-19,21-24H2,1-3H3,(H2,47,59)(H,50,61)(H,52,60)(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H4,48,49,51)/t29-,30+,31+,32+,33+,34+,37+/m1/s1
InChIKeyRFHOITXXXIKXFJ-FPWPIVABSA-N
XLogP-0.67
TPSA331.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.68
LogP ≤ 5-0.67
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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 90468623) 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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CCNC(=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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RFHOITXXXIKXFJ-FPWPIVABSA-N. The full InChI is InChI=1S/C45H65ClN12O9S2/c1-4-50-38(61)29(10-5-17-51-45(48)49)53-42(65)34-11-6-18-58(34)44(67)33-24-68-19-8-12-36(60)52-30(21-26-13-15-27(46)16-14-26)39(62)54-31(22-28-9-7-20-69-28)41(64)57-37(25(2)3)43(66)55-32(23-35(47)59)40(63)56-33/h7,9,13-16,20,25,29-34,37H,4-6,8,10-12,17-19,21-24H2,1-3H3,(H2,47,59)(H,50,61)(H,52,60)(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H4,48,49,51)/t29-,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-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-(ethylamino)-1-oxopentan-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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1017.68 g/mol, XLogP of -0.67, 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-(ethylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90468623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).