2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide

C28H45IN4O8S — CID 20744616

IUPAC2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C28H45IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h13-14,16-18,20,22-23,35H,8-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)
InChIKeyORZADIQRTKOJRV-UHFFFAOYSA-N
MW724.66 g/mol
LogP3.47
Rot. Bonds17

About 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide

2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 20744616) has the molecular formula C28H45IN4O8S and a molecular weight of 724.66 g/mol. Its IUPAC name is 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide
PubChem CID20744616
Molecular FormulaC28H45IN4O8S
Molecular Weight724.66 g/mol
Exact Mass724.20
IUPAC Name2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C28H45IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h13-14,16-18,20,22-23,35H,8-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)
InChIKeyORZADIQRTKOJRV-UHFFFAOYSA-N
XLogP3.47
TPSA184.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.66
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide with MolForge

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Related Compounds

2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhex-1-en-3-yl)amino]-1-oxopentan-2-yl]pentanamide
CID 73226026
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate
CID 44558895
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
2-[[2-(2-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 120516070
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-4-methylpentanoic acid
CID 61158997
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087
(2S)-2-[[2-[(4-ethyl-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694616
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
2-(2-methylpropanoylamino)-4-methylsulfonyl-N-propan-2-ylbutanamide
CID 23252359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide (CID 20744616) is 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide is CC(C)CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is ORZADIQRTKOJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h13-14,16-18,20,22-23,35H,8-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37).
What are the key properties of 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide?
2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 724.66 g/mol, XLogP of 3.47, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]amino]-4-methyl-N-[4-methyl-1-[(5-methyl-1-methylsulfonylhexan-3-yl)amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 20744616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).