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

C42H51N11O5 — CID 10033237

IUPAC(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C42H51N11O5/c43-38(55)34(22-29-24-48-32-17-8-7-16-31(29)32)52-39(56)33(18-10-20-47-42(44)45)51-40(57)35(21-28-13-5-2-6-14-28)53-41(58)36(23-30-25-46-26-49-30)50-37(54)19-9-15-27-11-3-1-4-12-27/h1-8,11-14,16-17,24-26,33-36,48H,9-10,15,18-23H2,(H2,43,55)(H,46,49)(H,50,54)(H,51,57)(H,52,56)(H,53,58)(H4,44,45,47)/t33-,34-,35+,36-/m0/s1
InChIKeyCHNMWUKSZIMHIX-KFIZHRIMSA-N
MW789.94 g/mol
LogP1.42
Rot. Bonds22

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

(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 10033237) has the molecular formula C42H51N11O5 and a molecular weight of 789.94 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
PubChem CID10033237
Molecular FormulaC42H51N11O5
Molecular Weight789.94 g/mol
Exact Mass789.41
IUPAC Name(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C42H51N11O5/c43-38(55)34(22-29-24-48-32-17-8-7-16-31(29)32)52-39(56)33(18-10-20-47-42(44)45)51-40(57)35(21-28-13-5-2-6-14-28)53-41(58)36(23-30-25-46-26-49-30)50-37(54)19-9-15-27-11-3-1-4-12-27/h1-8,11-14,16-17,24-26,33-36,48H,9-10,15,18-23H2,(H2,43,55)(H,46,49)(H,50,54)(H,51,57)(H,52,56)(H,53,58)(H4,44,45,47)/t33-,34-,35+,36-/m0/s1
InChIKeyCHNMWUKSZIMHIX-KFIZHRIMSA-N
XLogP1.42
TPSA268.36 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 51.42
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (CID 10033237) is (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
The InChIKey is CHNMWUKSZIMHIX-KFIZHRIMSA-N. The full InChI is InChI=1S/C42H51N11O5/c43-38(55)34(22-29-24-48-32-17-8-7-16-31(29)32)52-39(56)33(18-10-20-47-42(44)45)51-40(57)35(21-28-13-5-2-6-14-28)53-41(58)36(23-30-25-46-26-49-30)50-37(54)19-9-15-27-11-3-1-4-12-27/h1-8,11-14,16-17,24-26,33-36,48H,9-10,15,18-23H2,(H2,43,55)(H,46,49)(H,50,54)(H,51,57)(H,52,56)(H,53,58)(H4,44,45,47)/t33-,34-,35+,36-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 789.94 g/mol, XLogP of 1.42, 22 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 10033237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).