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

C32H45ClIN11O5 — CID 90643809

IUPAC(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIInChI=1S/C32H45ClIN11O5/c1-18(46)42-23(4-2-14-40-31(36)37)28(48)45-26(17-19-6-10-21(33)11-7-19)30(50)43-24(5-3-15-41-32(38)39)29(49)44-25(27(35)47)16-20-8-12-22(34)13-9-20/h6-13,23-26H,2-5,14-17H2,1H3,(H2,35,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t23-,24-,25-,26+/m0/s1
InChIKeyXNNYSCVYNQVQJY-ASDGIDEWSA-N
MW826.14 g/mol
LogP-0.72
Rot. Bonds20

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

(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 90643809) has the molecular formula C32H45ClIN11O5 and a molecular weight of 826.14 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID90643809
Molecular FormulaC32H45ClIN11O5
Molecular Weight826.14 g/mol
Exact Mass825.23
IUPAC Name(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIInChI=1S/C32H45ClIN11O5/c1-18(46)42-23(4-2-14-40-31(36)37)28(48)45-26(17-19-6-10-21(33)11-7-19)30(50)43-24(5-3-15-41-32(38)39)29(49)44-25(27(35)47)16-20-8-12-22(34)13-9-20/h6-13,23-26H,2-5,14-17H2,1H3,(H2,35,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t23-,24-,25-,26+/m0/s1
InChIKeyXNNYSCVYNQVQJY-ASDGIDEWSA-N
XLogP-0.72
TPSA288.29 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.14
LogP ≤ 5-0.72
H-Bond Donors ≤ 59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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
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CID 118476339
H-Arg-Arg-Leu-Ile-Phe-NH(2)
CID 447671
H-Phe-Gly-Gly-Phe(4-Cl)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 10942284
PVKRRL-(3-Cl)F-NH2
CID 44409412
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CID 56680282
Ac-Arg-D-Phe(4-I)-Arg-Phe(4-I)-NH2
CID 90643805
Ac-Val-Arg-D-Phe(4-Cl)-Tic-NH2
CID 155542040
Ac-Arg-Arg-D-Phe(4-Cl)-Tic-NH2
CID 155549760
Ac-Val-Arg-D-Phe(4-Cl)-Cha-NH2
CID 155556466
Ac-Arg-Arg-D-Phe(4-Cl)-D-Tic-NH2
CID 155563222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 90643809) is (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is XNNYSCVYNQVQJY-ASDGIDEWSA-N. The full InChI is InChI=1S/C32H45ClIN11O5/c1-18(46)42-23(4-2-14-40-31(36)37)28(48)45-26(17-19-6-10-21(33)11-7-19)30(50)43-24(5-3-15-41-32(38)39)29(49)44-25(27(35)47)16-20-8-12-22(34)13-9-20/h6-13,23-26H,2-5,14-17H2,1H3,(H2,35,47)(H,42,46)(H,43,50)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/t23-,24-,25-,26+/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 826.14 g/mol, XLogP of -0.72, 20 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 90643809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).