(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C53H73N7O11 — CID 11980007

IUPAC(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C53H73N7O11/c1-3-35(2)49(53(69)57-41(50(54)66)34-39-23-18-22-38-21-15-16-24-40(38)39)59-46(62)25-14-9-7-5-4-6-8-10-17-30-55-51(67)42(32-37-26-27-45(61)44(33-37)60(70)71)58-52(68)43(31-36-19-12-11-13-20-36)56-47(63)28-29-48(64)65/h15-16,18,21-24,26-29,33,35-36,41-43,49,61H,3-14,17,19-20,25,30-32,34H2,1-2H3,(H2,54,66)(H,55,67)(H,56,63)(H,57,69)(H,58,68)(H,59,62)(H,64,65)/b29-28+/t35-,41+,42+,43+,49+/m1/s1
InChIKeyOCNMDDOECCULNT-OKDDHLPFSA-N
MW984.20 g/mol
LogP6.34
Rot. Bonds31

About (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 11980007) has the molecular formula C53H73N7O11 and a molecular weight of 984.20 g/mol. Its IUPAC name is (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID11980007
Molecular FormulaC53H73N7O11
Molecular Weight984.20 g/mol
Exact Mass983.54
IUPAC Name(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C53H73N7O11/c1-3-35(2)49(53(69)57-41(50(54)66)34-39-23-18-22-38-21-15-16-24-40(38)39)59-46(62)25-14-9-7-5-4-6-8-10-17-30-55-51(67)42(32-37-26-27-45(61)44(33-37)60(70)71)58-52(68)43(31-36-19-12-11-13-20-36)56-47(63)28-29-48(64)65/h15-16,18,21-24,26-29,33,35-36,41-43,49,61H,3-14,17,19-20,25,30-32,34H2,1-2H3,(H2,54,66)(H,55,67)(H,56,63)(H,57,69)(H,58,68)(H,59,62)(H,64,65)/b29-28+/t35-,41+,42+,43+,49+/m1/s1
InChIKeyOCNMDDOECCULNT-OKDDHLPFSA-N
XLogP6.34
TPSA289.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.20
LogP ≤ 56.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 11980007) is (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O.
What is the InChIKey of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OCNMDDOECCULNT-OKDDHLPFSA-N. The full InChI is InChI=1S/C53H73N7O11/c1-3-35(2)49(53(69)57-41(50(54)66)34-39-23-18-22-38-21-15-16-24-40(38)39)59-46(62)25-14-9-7-5-4-6-8-10-17-30-55-51(67)42(32-37-26-27-45(61)44(33-37)60(70)71)58-52(68)43(31-36-19-12-11-13-20-36)56-47(63)28-29-48(64)65/h15-16,18,21-24,26-29,33,35-36,41-43,49,61H,3-14,17,19-20,25,30-32,34H2,1-2H3,(H2,54,66)(H,55,67)(H,56,63)(H,57,69)(H,58,68)(H,59,62)(H,64,65)/b29-28+/t35-,41+,42+,43+,49+/m1/s1.
What are the key properties of (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 984.20 g/mol, XLogP of 6.34, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11980007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).