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

C32H45IN12O7 — CID 90643835

IUPAC(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C32H45IN12O7/c1-18(46)41-23(4-2-14-39-31(35)36)28(48)44-26(17-19-6-10-21(33)11-7-19)30(50)42-24(5-3-15-40-32(37)38)29(49)43-25(27(34)47)16-20-8-12-22(13-9-20)45(51)52/h6-13,23-26H,2-5,14-17H2,1H3,(H2,34,47)(H,41,46)(H,42,50)(H,43,49)(H,44,48)(H4,35,36,39)(H4,37,38,40)/t23-,24-,25+,26+/m0/s1
InChIKeyOZEVBAXQHWJSPH-QEGGNFSNSA-N
MW836.69 g/mol
LogP-1.46
Rot. Bonds21

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

(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 90643835) has the molecular formula C32H45IN12O7 and a molecular weight of 836.69 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID90643835
Molecular FormulaC32H45IN12O7
Molecular Weight836.69 g/mol
Exact Mass836.26
IUPAC Name(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C32H45IN12O7/c1-18(46)41-23(4-2-14-39-31(35)36)28(48)44-26(17-19-6-10-21(33)11-7-19)30(50)42-24(5-3-15-40-32(37)38)29(49)43-25(27(34)47)16-20-8-12-22(13-9-20)45(51)52/h6-13,23-26H,2-5,14-17H2,1H3,(H2,34,47)(H,41,46)(H,42,50)(H,43,49)(H,44,48)(H4,35,36,39)(H4,37,38,40)/t23-,24-,25+,26+/m0/s1
InChIKeyOZEVBAXQHWJSPH-QEGGNFSNSA-N
XLogP-1.46
TPSA331.43 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.69
LogP ≤ 5-1.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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

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Related Compounds

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cinnamoyl(E)-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-Orn(propionyl)(propionyl)-NH2
CID 10653465
S 2238
CID 123853
Ac-Arg-Phe(4-NO2)-NHEt
CID 70701975
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CID 10418273

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 90643835) is (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is OZEVBAXQHWJSPH-QEGGNFSNSA-N. The full InChI is InChI=1S/C32H45IN12O7/c1-18(46)41-23(4-2-14-39-31(35)36)28(48)44-26(17-19-6-10-21(33)11-7-19)30(50)42-24(5-3-15-40-32(37)38)29(49)43-25(27(34)47)16-20-8-12-22(13-9-20)45(51)52/h6-13,23-26H,2-5,14-17H2,1H3,(H2,34,47)(H,41,46)(H,42,50)(H,43,49)(H,44,48)(H4,35,36,39)(H4,37,38,40)/t23-,24-,25+,26+/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 836.69 g/mol, XLogP of -1.46, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 90643835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).