(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide

C38H59N13O11S3 — CID 53362797

IUPAC(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]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](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C38H59N13O11S3/c1-3-18(2)30-37(61)48-24(14-28(42)53)33(57)47-23(13-27(41)52)34(58)49-25(17-65-64-16-20(40)31(55)46-22(35(59)50-30)12-19-6-5-11-63-19)38(62)51-10-4-7-26(51)36(60)45-21(8-9-39)32(56)44-15-29(43)54/h5-6,11,18,20-26,30H,3-4,7-10,12-17,39-40H2,1-2H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,60)(H,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
InChIKeyKDVSRMMYPQWJTI-URPKOMAESA-N
MW970.17 g/mol
LogP-5.34
Rot. Bonds16

About (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide (PubChem CID 53362797) has the molecular formula C38H59N13O11S3 and a molecular weight of 970.17 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide
PubChem CID53362797
Molecular FormulaC38H59N13O11S3
Molecular Weight970.17 g/mol
Exact Mass969.36
IUPAC Name(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]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](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C38H59N13O11S3/c1-3-18(2)30-37(61)48-24(14-28(42)53)33(57)47-23(13-27(41)52)34(58)49-25(17-65-64-16-20(40)31(55)46-22(35(59)50-30)12-19-6-5-11-63-19)38(62)51-10-4-7-26(51)36(60)45-21(8-9-39)32(56)44-15-29(43)54/h5-6,11,18,20-26,30H,3-4,7-10,12-17,39-40H2,1-2H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,60)(H,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1
InChIKeyKDVSRMMYPQWJTI-URPKOMAESA-N
XLogP-5.34
TPSA405.32 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.17
LogP ≤ 5-5.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 11258581
H-Cys(1)-2Thi-Ile-Gln-Asn-Cys(1)-Pro-Orn(iPr)(iPr)-Gly-NH2
CID 53362796
H-Cys(1)-2Thi-Ile-Gln-Asn-Cys(1)-Pro-Dab-Gly-NH2
CID 53362850
H-Cys(1)-3Thi-Ile-Gln-Asn-Cys(1)-Pro-Dab-Gly-NH2
CID 53362851
Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(thien-2-ylmethyl)Gly-Leu-Gly-NH2
CID 118720290
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-thiophen-2-ylbutan-2-yl]-3-methylbutanamide
CID 44405295
Penicillin deriv. 29
CID 454962
H-Cys(1)-2Thi-Ile-Asn-Asn-Cys(1)-Pro-Orn-Gly-NH2
CID 53362732
H-Cys(1)-Ala(benzothiophen-3-yl)(benzothiophen-3-yl)-Ile-Gln-Asn-Cys(1)-Pro-Dab-Gly-NH2
CID 53362795
H-Cys(1)-2Thi-Ile-Asn-Asn-Cys(1)-Pro-Orn(iPr)(iPr)-Gly-NH2
CID 53362798
H-Cys(1)-3Thi-Ile-Asn-Asn-Cys(1)-Pro-Orn-Gly-NH2
CID 53362852
H-Cys(1)-3Thi-Ile-Asn-Asn-Cys(1)-Pro-Dab-Gly-NH2
CID 53362853

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide (CID 53362797) is (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]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](CCN)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)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide?
The InChIKey is KDVSRMMYPQWJTI-URPKOMAESA-N. The full InChI is InChI=1S/C38H59N13O11S3/c1-3-18(2)30-37(61)48-24(14-28(42)53)33(57)47-23(13-27(41)52)34(58)49-25(17-65-64-16-20(40)31(55)46-22(35(59)50-30)12-19-6-5-11-63-19)38(62)51-10-4-7-26(51)36(60)45-21(8-9-39)32(56)44-15-29(43)54/h5-6,11,18,20-26,30H,3-4,7-10,12-17,39-40H2,1-2H3,(H2,41,52)(H2,42,53)(H2,43,54)(H,44,56)(H,45,60)(H,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide has a molecular weight of 970.17 g/mol, XLogP of -5.34, 16 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53362797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).