(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C40H63N9O10 — CID 166634413

IUPAC(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN=C(N(C)C)N(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H63N9O10/c1-24(2)19-28(36(55)47-31(39(58)59)21-26-15-11-8-12-16-26)44-38(57)30(22-34(52)53)46-37(56)29(20-25-13-9-7-10-14-25)45-35(54)27(17-18-32(41)50)43-33(51)23-42-40(48(3)4)49(5)6/h8,11-12,15-16,24-25,27-31H,7,9-10,13-14,17-23H2,1-6H3,(H2,41,50)(H,43,51)(H,44,57)(H,45,54)(H,46,56)(H,47,55)(H,52,53)(H,58,59)/t27-,28-,29-,30-,31-/m0/s1
InChIKeyGVXHMPZZBMDNFV-QKUYTOGTSA-N
MW830.00 g/mol
LogP-0.03
Rot. Bonds23

About (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166634413) has the molecular formula C40H63N9O10 and a molecular weight of 830.00 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166634413
Molecular FormulaC40H63N9O10
Molecular Weight830.00 g/mol
Exact Mass829.47
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN=C(N(C)C)N(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C40H63N9O10/c1-24(2)19-28(36(55)47-31(39(58)59)21-26-15-11-8-12-16-26)44-38(57)30(22-34(52)53)46-37(56)29(20-25-13-9-7-10-14-25)45-35(54)27(17-18-32(41)50)43-33(51)23-42-40(48(3)4)49(5)6/h8,11-12,15-16,24-25,27-31H,7,9-10,13-14,17-23H2,1-6H3,(H2,41,50)(H,43,51)(H,44,57)(H,45,54)(H,46,56)(H,47,55)(H,52,53)(H,58,59)/t27-,28-,29-,30-,31-/m0/s1
InChIKeyGVXHMPZZBMDNFV-QKUYTOGTSA-N
XLogP-0.03
TPSA282.03 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.00
LogP ≤ 5-0.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166634413) is (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN=C(N(C)C)N(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GVXHMPZZBMDNFV-QKUYTOGTSA-N. The full InChI is InChI=1S/C40H63N9O10/c1-24(2)19-28(36(55)47-31(39(58)59)21-26-15-11-8-12-16-26)44-38(57)30(22-34(52)53)46-37(56)29(20-25-13-9-7-10-14-25)45-35(54)27(17-18-32(41)50)43-33(51)23-42-40(48(3)4)49(5)6/h8,11-12,15-16,24-25,27-31H,7,9-10,13-14,17-23H2,1-6H3,(H2,41,50)(H,43,51)(H,44,57)(H,45,54)(H,46,56)(H,47,55)(H,52,53)(H,58,59)/t27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 830.00 g/mol, XLogP of -0.03, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[2-[bis(dimethylamino)methylideneamino]acetyl]amino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166634413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).