2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H44IN9O5 — CID 146526657

IUPAC2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(N)(N)CNCCNC[C@@](CN)(CNCI)NC(=O)CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H44IN9O5/c25-16-32-14-23(11-26,13-30-8-9-31-15-24(28,29)12-27)34-21(37)3-1-2-20(36)33-19(22(38)39)10-17-4-6-18(35)7-5-17/h4-7,19,30-32,35H,1-3,8-16,26-29H2,(H,33,36)(H,34,37)(H,38,39)/t19?,23-/m0/s1
InChIKeyLKNUGXNEXVWLSW-BVHINDKJSA-N
MW665.58 g/mol
LogP-2.78
Rot. Bonds21

About 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 146526657) has the molecular formula C24H44IN9O5 and a molecular weight of 665.58 g/mol. Its IUPAC name is 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID146526657
Molecular FormulaC24H44IN9O5
Molecular Weight665.58 g/mol
Exact Mass665.25
IUPAC Name2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(N)(N)CNCCNC[C@@](CN)(CNCI)NC(=O)CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H44IN9O5/c25-16-32-14-23(11-26,13-30-8-9-31-15-24(28,29)12-27)34-21(37)3-1-2-20(36)33-19(22(38)39)10-17-4-6-18(35)7-5-17/h4-7,19,30-32,35H,1-3,8-16,26-29H2,(H,33,36)(H,34,37)(H,38,39)/t19?,23-/m0/s1
InChIKeyLKNUGXNEXVWLSW-BVHINDKJSA-N
XLogP-2.78
TPSA255.90 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.58
LogP ≤ 5-2.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 90872071
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-[[5-[(8-amino-3,6,10,13,15,18-hexazabicyclo[6.6.4]octadecan-1-yl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 76813103
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
(2R)-3-(4-hydroxyphenyl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 30047489

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 146526657) is 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCC(N)(N)CNCCNC[C@@](CN)(CNCI)NC(=O)CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is LKNUGXNEXVWLSW-BVHINDKJSA-N. The full InChI is InChI=1S/C24H44IN9O5/c25-16-32-14-23(11-26,13-30-8-9-31-15-24(28,29)12-27)34-21(37)3-1-2-20(36)33-19(22(38)39)10-17-4-6-18(35)7-5-17/h4-7,19,30-32,35H,1-3,8-16,26-29H2,(H,33,36)(H,34,37)(H,38,39)/t19?,23-/m0/s1.
What are the key properties of 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 665.58 g/mol, XLogP of -2.78, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2S)-1-amino-2-[(iodomethylamino)methyl]-3-[2-(2,2,3-triaminopropylamino)ethylamino]propan-2-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 146526657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).