prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate

C59H96N10O9 — CID 122415385

IUPACprop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate
SMILESC=CCOC(=O)N(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(C)=O)C(=O)CC(C)C)C(=O)CC(C)C)C(=O)CCc1ccccc1)C[C@@H](N)CCCCN
InChIInChI=1S/C59H96N10O9/c1-9-30-78-59(77)69(36-49(62)24-16-18-28-60)42-55(73)65-52(34-48-22-14-11-15-23-48)39-67(56(74)27-26-47-20-12-10-13-21-47)40-53(71)63-50(25-17-19-29-61)37-68(58(76)33-45(6)7)41-54(72)64-51(31-43(2)3)38-66(35-46(8)70)57(75)32-44(4)5/h9-15,20-23,43-45,49-52H,1,16-19,24-42,60-62H2,2-8H3,(H,63,71)(H,64,72)(H,65,73)/t49-,50-,51-,52-/m0/s1
InChIKeyUFTMOUMKRCZDKI-CFOCFGCLSA-N
MW1089.48 g/mol
LogP4.74
Rot. Bonds40

About prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate

prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate (PubChem CID 122415385) has the molecular formula C59H96N10O9 and a molecular weight of 1089.48 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate
PubChem CID122415385
Molecular FormulaC59H96N10O9
Molecular Weight1089.48 g/mol
Exact Mass1088.74
IUPAC Nameprop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate
SMILESC=CCOC(=O)N(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(C)=O)C(=O)CC(C)C)C(=O)CC(C)C)C(=O)CCc1ccccc1)C[C@@H](N)CCCCN
InChIInChI=1S/C59H96N10O9/c1-9-30-78-59(77)69(36-49(62)24-16-18-28-60)42-55(73)65-52(34-48-22-14-11-15-23-48)39-67(56(74)27-26-47-20-12-10-13-21-47)40-53(71)63-50(25-17-19-29-61)37-68(58(76)33-45(6)7)41-54(72)64-51(31-43(2)3)38-66(35-46(8)70)57(75)32-44(4)5/h9-15,20-23,43-45,49-52H,1,16-19,24-42,60-62H2,2-8H3,(H,63,71)(H,64,72)(H,65,73)/t49-,50-,51-,52-/m0/s1
InChIKeyUFTMOUMKRCZDKI-CFOCFGCLSA-N
XLogP4.74
TPSA272.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.48
LogP ≤ 54.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate with MolForge

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Related Compounds

(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid
CID 126764045
N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[2-oxopropyl(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-methylpentanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-N-[(2S)-2-(methylamino)-3-phenylpropyl]pentanamide
CID 118409304
4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid
CID 126764047
N-[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-(methylamino)hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-N-(2-oxopropyl)-3-phenylpropanamide
CID 118409522
N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide
CID 102290460
(4S)-4-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-4-methylpentyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-(2-methylpropylsulfonyl)amino]acetyl]amino]-5-[[2-(methylamino)-2-oxoethyl]-(2-methylpropylsulfonyl)amino]pentanoic acid
CID 168843255
2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexyl]-(2-aminoethylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]-3-phenylpropyl]-(2-aminoethylsulfonyl)amino]acetyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexyl]-(2-aminoethylsulfonyl)amino]acetamide
CID 122177888
N-[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2S)-2-aminopropyl]amino]-2-methyl-4-oxopentyl]amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-(4-aminobutanoyl)amino]-2-(2-methylpropyl)-4-oxopentyl]-4-amino-N-(2-oxopropyl)butanamide;3-[[(2R)-5-[[(2R)-5-[[(2R)-5-[acetyl-[(2R)-5-[acetyl-[(2R)-2-methyl-4-oxononadecyl]amino]-2-methyl-4-oxopentyl]amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-carboxyacetyl)amino]-2-benzyl-4-oxopentyl]-(2-oxopropyl)amino]-3-oxopropanoic acid;(Z,2R)-N-[(2S)-6-amino-1-[4-aminobutanoyl(2-oxopropyl)amino]hexan-2-yl]-2-(4-aminobutyl)-4-oxohenicos-12-enamide;4-amino-N-[(Z,2R)-2-(4-aminobutyl)-4-oxohenicos-12-enyl]-N-(2-oxopropyl)butanamide
CID 160997411
(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-7-amino-3-[[(3R)-3-[[(3R)-3-[[(3R)-3-amino-4-(4-hydroxyphenyl)butanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanoyl]amino]-5-methylhexanoyl]amino]-5-methylhexanoyl]amino]heptanamide
CID 10920375
benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 22871596
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 167087921
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 23630520

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate (CID 122415385) is prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate is C=CCOC(=O)N(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(C)=O)C(=O)CC(C)C)C(=O)CC(C)C)C(=O)CCc1ccccc1)C[C@@H](N)CCCCN.
What is the InChIKey of prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate?
The InChIKey is UFTMOUMKRCZDKI-CFOCFGCLSA-N. The full InChI is InChI=1S/C59H96N10O9/c1-9-30-78-59(77)69(36-49(62)24-16-18-28-60)42-55(73)65-52(34-48-22-14-11-15-23-48)39-67(56(74)27-26-47-20-12-10-13-21-47)40-53(71)63-50(25-17-19-29-61)37-68(58(76)33-45(6)7)41-54(72)64-51(31-43(2)3)38-66(35-46(8)70)57(75)32-44(4)5/h9-15,20-23,43-45,49-52H,1,16-19,24-42,60-62H2,2-8H3,(H,63,71)(H,64,72)(H,65,73)/t49-,50-,51-,52-/m0/s1.
What are the key properties of prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate?
prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate has a molecular weight of 1089.48 g/mol, XLogP of 4.74, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate is sourced from PubChem (CID 122415385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).