(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C31H49ClN8O5 — CID 155556466

IUPAC(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIInChI=1S/C31H49ClN8O5/c1-18(2)26(37-19(3)41)30(45)38-23(10-7-15-36-31(34)35)28(43)40-25(17-21-11-13-22(32)14-12-21)29(44)39-24(27(33)42)16-20-8-5-4-6-9-20/h11-14,18,20,23-26H,4-10,15-17H2,1-3H3,(H2,33,42)(H,37,41)(H,38,45)(H,39,44)(H,40,43)(H4,34,35,36)/t23-,24-,25+,26-/m0/s1
InChIKeyITUSFZMNBKWORA-SSUZURRFSA-N
MW649.24 g/mol
LogP1.01
Rot. Bonds17

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 155556466) has the molecular formula C31H49ClN8O5 and a molecular weight of 649.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID155556466
Molecular FormulaC31H49ClN8O5
Molecular Weight649.24 g/mol
Exact Mass648.35
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIInChI=1S/C31H49ClN8O5/c1-18(2)26(37-19(3)41)30(45)38-23(10-7-15-36-31(34)35)28(43)40-25(17-21-11-13-22(32)14-12-21)29(44)39-24(27(33)42)16-20-8-5-4-6-9-20/h11-14,18,20,23-26H,4-10,15-17H2,1-3H3,(H2,33,42)(H,37,41)(H,38,45)(H,39,44)(H,40,43)(H4,34,35,36)/t23-,24-,25+,26-/m0/s1
InChIKeyITUSFZMNBKWORA-SSUZURRFSA-N
XLogP1.01
TPSA223.89 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.24
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide 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
N-[bis(4-chlorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 54766612
deamino-Cys(1)-Phe(4-Cl)-Phe-Val-Asn-Cys(1)-Pro-D-Arg-NHEt
CID 118476339
Ac(1)-Phe(4-Cl)-Phe-Val-Asn-Met(1)-Pro-D-Arg-NHiBu
CID 118476385
isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1)
CID 137630583
H-Arg-Arg-Leu-Ile-Phe-NH(2)
CID 447671
Peptide III-BTD
CID 5311338
2-[3-(4-Chloro-phenyl)-propyl]-N*1*-(2-cyclohexyl-1-phenethylcarbamoyl-ethyl)-N*4*-hydroxy-succinamide
CID 9941371
H-Phe-Gly-Gly-Phe(4-Cl)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 10942284
(2R)-2-[3-(4-chlorophenyl)propyl]-N-[(2S)-3-cyclohexyl-1-[[3-[4-(dimethylamino)butylamino]-3-oxopropyl]amino]-1-oxopropan-2-yl]-N'-hydroxybutanediamide
CID 44314931
PVKRRL-(3-Cl)F-NH2
CID 44409412
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 155556466) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is ITUSFZMNBKWORA-SSUZURRFSA-N. The full InChI is InChI=1S/C31H49ClN8O5/c1-18(2)26(37-19(3)41)30(45)38-23(10-7-15-36-31(34)35)28(43)40-25(17-21-11-13-22(32)14-12-21)29(44)39-24(27(33)42)16-20-8-5-4-6-9-20/h11-14,18,20,23-26H,4-10,15-17H2,1-3H3,(H2,33,42)(H,37,41)(H,38,45)(H,39,44)(H,40,43)(H4,34,35,36)/t23-,24-,25+,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 649.24 g/mol, XLogP of 1.01, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 155556466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).