(2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide

C44H58I2N6O14S — CID 87858255

IUPAC(2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide
SMILESC=C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(O)CI)NC(=O)Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)C(=C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(O)CI)NC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C44H58I2N6O14S/c1-25(2)15-33(49-41(57)35(21-43(7,59)23-45)47-37(53)19-29-11-9-13-31(17-29)51(61)62)39(55)27(5)67(65,66)28(6)40(56)34(16-26(3)4)50-42(58)36(22-44(8,60)24-46)48-38(54)20-30-12-10-14-32(18-30)52(63)64/h9-14,17-18,25-26,33-36,59-60H,5-6,15-16,19-24H2,1-4,7-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t33-,34-,35-,36-,43?,44?/m0/s1
InChIKeyCWAIFBCOUCZKJV-UAPDWLRLSA-N
MW1180.85 g/mol
LogP4.05
Rot. Bonds28

About (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide

(2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide (PubChem CID 87858255) has the molecular formula C44H58I2N6O14S and a molecular weight of 1180.85 g/mol. Its IUPAC name is (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide
PubChem CID87858255
Molecular FormulaC44H58I2N6O14S
Molecular Weight1180.85 g/mol
Exact Mass1180.18
IUPAC Name(2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide
SMILESC=C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(O)CI)NC(=O)Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)C(=C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(O)CI)NC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C44H58I2N6O14S/c1-25(2)15-33(49-41(57)35(21-43(7,59)23-45)47-37(53)19-29-11-9-13-31(17-29)51(61)62)39(55)27(5)67(65,66)28(6)40(56)34(16-26(3)4)50-42(58)36(22-44(8,60)24-46)48-38(54)20-30-12-10-14-32(18-30)52(63)64/h9-14,17-18,25-26,33-36,59-60H,5-6,15-16,19-24H2,1-4,7-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t33-,34-,35-,36-,43?,44?/m0/s1
InChIKeyCWAIFBCOUCZKJV-UAPDWLRLSA-N
XLogP4.05
TPSA311.42 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.85
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide (CID 87858255) is (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide is C=C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(O)CI)NC(=O)Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)C(=C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(O)CI)NC(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide?
The InChIKey is CWAIFBCOUCZKJV-UAPDWLRLSA-N. The full InChI is InChI=1S/C44H58I2N6O14S/c1-25(2)15-33(49-41(57)35(21-43(7,59)23-45)47-37(53)19-29-11-9-13-31(17-29)51(61)62)39(55)27(5)67(65,66)28(6)40(56)34(16-26(3)4)50-42(58)36(22-44(8,60)24-46)48-38(54)20-30-12-10-14-32(18-30)52(63)64/h9-14,17-18,25-26,33-36,59-60H,5-6,15-16,19-24H2,1-4,7-8H3,(H,47,53)(H,48,54)(H,49,57)(H,50,58)/t33-,34-,35-,36-,43?,44?/m0/s1.
What are the key properties of (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide?
(2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide has a molecular weight of 1180.85 g/mol, XLogP of 4.05, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-N-[(4S)-2-[(4S)-4-[[(2S)-4-hydroxy-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanoyl]amino]-6-methyl-3-oxohept-1-en-2-yl]sulfonyl-6-methyl-3-oxohept-1-en-4-yl]-5-iodo-4-methyl-2-[[2-(3-nitrophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 87858255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).