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

C32H40I2N10O5 — CID 90643803

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIInChI=1S/C32H40I2N10O5/c1-18(45)41-27(15-23-16-38-17-40-23)31(49)44-26(14-20-6-10-22(34)11-7-20)30(48)42-24(3-2-12-39-32(36)37)29(47)43-25(28(35)46)13-19-4-8-21(33)9-5-19/h4-11,16-17,24-27H,2-3,12-15H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,36,37,39)/t24-,25-,26+,27-/m0/s1
InChIKeyVRQUIVOUDQMPCM-NFGXINMFSA-N
MW898.54 g/mol
LogP0.14
Rot. Bonds18

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

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 90643803) has the molecular formula C32H40I2N10O5 and a molecular weight of 898.54 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID90643803
Molecular FormulaC32H40I2N10O5
Molecular Weight898.54 g/mol
Exact Mass898.13
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
InChIInChI=1S/C32H40I2N10O5/c1-18(45)41-27(15-23-16-38-17-40-23)31(49)44-26(14-20-6-10-22(34)11-7-20)30(48)42-24(3-2-12-39-32(36)37)29(47)43-25(28(35)46)13-19-4-8-21(33)9-5-19/h4-11,16-17,24-27H,2-3,12-15H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,36,37,39)/t24-,25-,26+,27-/m0/s1
InChIKeyVRQUIVOUDQMPCM-NFGXINMFSA-N
XLogP0.14
TPSA252.57 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.54
LogP ≤ 50.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Phe-His
CID 9966159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 90643803) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)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-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is VRQUIVOUDQMPCM-NFGXINMFSA-N. The full InChI is InChI=1S/C32H40I2N10O5/c1-18(45)41-27(15-23-16-38-17-40-23)31(49)44-26(14-20-6-10-22(34)11-7-20)30(48)42-24(3-2-12-39-32(36)37)29(47)43-25(28(35)46)13-19-4-8-21(33)9-5-19/h4-11,16-17,24-27H,2-3,12-15H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,36,37,39)/t24-,25-,26+,27-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 898.54 g/mol, XLogP of 0.14, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 90643803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).