(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide

C47H73N11O13S — CID 118719825

IUPAC(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](OC)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIInChI=1S/C47H73N11O13S/c1-7-26(5)40-46(68)53-30(15-16-36(48)59)42(64)54-33(21-37(49)60)43(65)56-34(24-72-17-9-10-39(62)52-32(44(66)57-40)19-27-11-13-28(14-12-27)71-8-2)47(69)58-23-29(70-6)20-35(58)45(67)55-31(18-25(3)4)41(63)51-22-38(50)61/h11-14,25-26,29-35,40H,7-10,15-24H2,1-6H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)/t26-,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1
InChIKeyFHJTUNPAVOIOKG-VGTQXBBOSA-N
MW1032.23 g/mol
LogP-2.49
Rot. Bonds20

About (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 118719825) has the molecular formula C47H73N11O13S and a molecular weight of 1032.23 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID118719825
Molecular FormulaC47H73N11O13S
Molecular Weight1032.23 g/mol
Exact Mass1031.51
IUPAC Name(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](OC)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIInChI=1S/C47H73N11O13S/c1-7-26(5)40-46(68)53-30(15-16-36(48)59)42(64)54-33(21-37(49)60)43(65)56-34(24-72-17-9-10-39(62)52-32(44(66)57-40)19-27-11-13-28(14-12-27)71-8-2)47(69)58-23-29(70-6)20-35(58)45(67)55-31(18-25(3)4)41(63)51-22-38(50)61/h11-14,25-26,29-35,40H,7-10,15-24H2,1-6H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)/t26-,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1
InChIKeyFHJTUNPAVOIOKG-VGTQXBBOSA-N
XLogP-2.49
TPSA371.74 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.23
LogP ≤ 5-2.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide (CID 118719825) is (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide is CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](OC)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is FHJTUNPAVOIOKG-VGTQXBBOSA-N. The full InChI is InChI=1S/C47H73N11O13S/c1-7-26(5)40-46(68)53-30(15-16-36(48)59)42(64)54-33(21-37(49)60)43(65)56-34(24-72-17-9-10-39(62)52-32(44(66)57-40)19-27-11-13-28(14-12-27)71-8-2)47(69)58-23-29(70-6)20-35(58)45(67)55-31(18-25(3)4)41(63)51-22-38(50)61/h11-14,25-26,29-35,40H,7-10,15-24H2,1-6H3,(H2,48,59)(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,67)(H,56,65)(H,57,66)/t26-,29-,30-,31-,32-,33-,34-,35-,40-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 1032.23 g/mol, XLogP of -2.49, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-ethoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).