(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide

C33H53Cl2N9O5 — CID 10101423

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C33H53Cl2N9O5/c1-18(2)14-25(43-32(49)27(42-29(46)19(3)36)17-21-11-12-22(34)23(35)15-21)30(47)44-26(16-20-8-5-4-6-9-20)31(48)41-24(28(37)45)10-7-13-40-33(38)39/h11-12,15,18-20,24-27H,4-10,13-14,16-17,36H2,1-3H3,(H2,37,45)(H,41,48)(H,42,46)(H,43,49)(H,44,47)(H4,38,39,40)/t19-,24-,25-,26-,27-/m0/s1
InChIKeyHBBDNILILOBVKM-UVUUWJHSSA-N
MW726.75 g/mol
LogP1.38
Rot. Bonds19

About (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 10101423) has the molecular formula C33H53Cl2N9O5 and a molecular weight of 726.75 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide
PubChem CID10101423
Molecular FormulaC33H53Cl2N9O5
Molecular Weight726.75 g/mol
Exact Mass725.35
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C33H53Cl2N9O5/c1-18(2)14-25(43-32(49)27(42-29(46)19(3)36)17-21-11-12-22(34)23(35)15-21)30(47)44-26(16-20-8-5-4-6-9-20)31(48)41-24(28(37)45)10-7-13-40-33(38)39/h11-12,15,18-20,24-27H,4-10,13-14,16-17,36H2,1-3H3,(H2,37,45)(H,41,48)(H,42,46)(H,43,49)(H,44,47)(H4,38,39,40)/t19-,24-,25-,26-,27-/m0/s1
InChIKeyHBBDNILILOBVKM-UVUUWJHSSA-N
XLogP1.38
TPSA249.91 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 51.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(S)-6-Amino-N-((S)-6-Amino-1-(((1r,4s)-4-Guanidinocyclohexyl)methylamino)-1-Oxohexan-2-Yl)-2-(2-(3,4-Dichlorophenyl)acetamido)hexanamide
CID 71296029
Ac-N(Me)Arg-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368836
N-[bis(4-chlorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 54766612
Ac-Arg-Gln-Cha-N(Me)Asp-Leu-Phe(3,4-diCl)-OH
CID 162368835
PVKRRL-(3-Cl)F-NH2
CID 44409412
Ac-Arg-D-Phe(4-Cl)-Arg-Phe(4-I)-NH2
CID 90643809
Ac-Val-Arg-D-Phe(4-Cl)-Cha-NH2
CID 155556466
(2S)-N-[(1R,2S)-2-(3-chlorophenyl)cyclohexyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanoyl]amino]-4-methylpentanamide
CID 44409409
Ac-Phe-Orn-Pro-hle-Dcf-Phe-NH2
CID 44417122
Ac-Phe-Orn-Pro-hle-Mcf-Phe-NH2
CID 44417123
Ac-Nle-Glu(1)-Orn-D-Phe(2-Cl)-Arg-Dab(1)-NH2
CID 70660690
Ac-Nle-Glu(1)-Orn-D-Phe(4-Cl)-Arg-Dab(1)-NH2
CID 70660697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide (CID 10101423) is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide?
The InChIKey is HBBDNILILOBVKM-UVUUWJHSSA-N. The full InChI is InChI=1S/C33H53Cl2N9O5/c1-18(2)14-25(43-32(49)27(42-29(46)19(3)36)17-21-11-12-22(34)23(35)15-21)30(47)44-26(16-20-8-5-4-6-9-20)31(48)41-24(28(37)45)10-7-13-40-33(38)39/h11-12,15,18-20,24-27H,4-10,13-14,16-17,36H2,1-3H3,(H2,37,45)(H,41,48)(H,42,46)(H,43,49)(H,44,47)(H4,38,39,40)/t19-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 726.75 g/mol, XLogP of 1.38, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10101423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).