(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

C42H67N13O11S3 — CID 53362798

IUPAC(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C42H67N13O11S3/c1-5-22(4)34-41(65)52-28(17-32(45)57)37(61)51-27(16-31(44)56)38(62)53-29(20-69-68-19-24(43)35(59)50-26(39(63)54-34)15-23-9-8-14-67-23)42(66)55-13-7-11-30(55)40(64)49-25(10-6-12-47-21(2)3)36(60)48-18-33(46)58/h8-9,14,21-22,24-30,34,47H,5-7,10-13,15-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
InChIKeyIOHDHCMWELOJGO-OVCMMVBBSA-N
MW1026.28 g/mol
LogP-3.91
Rot. Bonds19

About (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 53362798) has the molecular formula C42H67N13O11S3 and a molecular weight of 1026.28 g/mol. Its IUPAC name is (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID53362798
Molecular FormulaC42H67N13O11S3
Molecular Weight1026.28 g/mol
Exact Mass1025.42
IUPAC Name(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C42H67N13O11S3/c1-5-22(4)34-41(65)52-28(17-32(45)57)37(61)51-27(16-31(44)56)38(62)53-29(20-69-68-19-24(43)35(59)50-26(39(63)54-34)15-23-9-8-14-67-23)42(66)55-13-7-11-30(55)40(64)49-25(10-6-12-47-21(2)3)36(60)48-18-33(46)58/h8-9,14,21-22,24-30,34,47H,5-7,10-13,15-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
InChIKeyIOHDHCMWELOJGO-OVCMMVBBSA-N
XLogP-3.91
TPSA391.33 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.28
LogP ≤ 5-3.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(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-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide (CID 53362798) is (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IOHDHCMWELOJGO-OVCMMVBBSA-N. The full InChI is InChI=1S/C42H67N13O11S3/c1-5-22(4)34-41(65)52-28(17-32(45)57)37(61)51-27(16-31(44)56)38(62)53-29(20-69-68-19-24(43)35(59)50-26(39(63)54-34)15-23-9-8-14-67-23)42(66)55-13-7-11-30(55)40(64)49-25(10-6-12-47-21(2)3)36(60)48-18-33(46)58/h8-9,14,21-22,24-30,34,47H,5-7,10-13,15-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1.
What are the key properties of (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1026.28 g/mol, XLogP of -3.91, 19 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53362798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).