(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane

C43H84N8O10 — CID 144641194

IUPAC(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane
SMILESCCC.CCC.CCC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)CCc1ccccc1)[C@@H](C)CC)C(=O)NC(C(=O)NC(CO)C(N)=O)[C@@H](C)CC.CN.CO.CO
InChIInChI=1S/C34H55N7O8.2C3H8.CH5N.2CH4O/c1-7-20(4)28(39-25(43)16-15-23-13-11-10-12-14-23)32(47)37-17-26(44)36-18-27(45)40-29(21(5)8-2)34(49)41-30(22(6)9-3)33(48)38-24(19-42)31(35)46;2*1-3-2;3*1-2/h10-14,20-22,24,28-30,42H,7-9,15-19H2,1-6H3,(H2,35,46)(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,45)(H,41,49);2*3H2,1-2H3;2H2,1H3;2*2H,1H3/t20-,21?,22-,24?,28?,29?,30?;;;;;/m0...../s1
InChIKeyYCFCDNQAAWCIRE-YJCAAAHPSA-N
MW873.19 g/mol
LogP1.03
Rot. Bonds22

About (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane

(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane (PubChem CID 144641194) has the molecular formula C43H84N8O10 and a molecular weight of 873.19 g/mol. Its IUPAC name is (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane.

Molecular Properties

Compound Name(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane
PubChem CID144641194
Molecular FormulaC43H84N8O10
Molecular Weight873.19 g/mol
Exact Mass872.63
IUPAC Name(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane
SMILESCCC.CCC.CCC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)CCc1ccccc1)[C@@H](C)CC)C(=O)NC(C(=O)NC(CO)C(N)=O)[C@@H](C)CC.CN.CO.CO
InChIInChI=1S/C34H55N7O8.2C3H8.CH5N.2CH4O/c1-7-20(4)28(39-25(43)16-15-23-13-11-10-12-14-23)32(47)37-17-26(44)36-18-27(45)40-29(21(5)8-2)34(49)41-30(22(6)9-3)33(48)38-24(19-42)31(35)46;2*1-3-2;3*1-2/h10-14,20-22,24,28-30,42H,7-9,15-19H2,1-6H3,(H2,35,46)(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,45)(H,41,49);2*3H2,1-2H3;2H2,1H3;2*2H,1H3/t20-,21?,22-,24?,28?,29?,30?;;;;;/m0...../s1
InChIKeyYCFCDNQAAWCIRE-YJCAAAHPSA-N
XLogP1.03
TPSA304.40 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.19
LogP ≤ 51.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 129101969
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19597189
(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
CID 10403882
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 56645828
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 5277559
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 71426902
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
(2S,3S)-N-[(2S,3R)-1-[[2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(propanoylamino)pentanamide
CID 129449877
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249490
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748085
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane?
The IUPAC name of (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane (CID 144641194) is (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane.
What is the SMILES notation for (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane?
The canonical SMILES for (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane is CCC.CCC.CCC(C)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)CCc1ccccc1)[C@@H](C)CC)C(=O)NC(C(=O)NC(CO)C(N)=O)[C@@H](C)CC.CN.CO.CO.
What is the InChIKey of (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane?
The InChIKey is YCFCDNQAAWCIRE-YJCAAAHPSA-N. The full InChI is InChI=1S/C34H55N7O8.2C3H8.CH5N.2CH4O/c1-7-20(4)28(39-25(43)16-15-23-13-11-10-12-14-23)32(47)37-17-26(44)36-18-27(45)40-29(21(5)8-2)34(49)41-30(22(6)9-3)33(48)38-24(19-42)31(35)46;2*1-3-2;3*1-2/h10-14,20-22,24,28-30,42H,7-9,15-19H2,1-6H3,(H2,35,46)(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,45)(H,41,49);2*3H2,1-2H3;2H2,1H3;2*2H,1H3/t20-,21?,22-,24?,28?,29?,30?;;;;;/m0...../s1.
What are the key properties of (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane?
(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane has a molecular weight of 873.19 g/mol, XLogP of 1.03, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane is sourced from PubChem (CID 144641194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).