[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate

C43H57N11O7 — CID 155406790

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate (PubChem CID 155406790) has the molecular formula C43H57N11O7 and a molecular weight of 840.00 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate
• PubChem CID: 155406790
• Molecular Formula: C43H57N11O7
• Molecular Weight: 840.00 g/mol
• Exact Mass: 839.44
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cc(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)ccn3)cc2N=C(N)C1
• InChI: InChI=1S/C43H57N11O7/c1-5-18-54(19-6-2)41(58)31-21-29-11-12-30(22-34(29)51-35(44)23-31)38(55)53-36-20-28(15-17-47-36)24-49-43(60)61-25-27-9-13-32(14-10-27)50-39(56)33(8-7-16-48-42(46)59)52-40(57)37(45)26(3)4/h9-15,17,20-22,26,33,37H,5-8,16,18-19,23-25,45H2,1-4H3,(H2,44,51)(H,49,60)(H,50,56)(H,52,57)(H3,46,48,59)(H,47,53,55)/t33-,37-/m0/s1
• InChIKey: UZDWGAHGZHMAQO-WNOXWKSXSA-N
• XLogP: 4.04
• TPSA: 278.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.00
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate (CID 155406790) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cc(CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)ccn3)cc2N=C(N)C1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate?

The InChIKey is UZDWGAHGZHMAQO-WNOXWKSXSA-N. The full InChI is InChI=1S/C43H57N11O7/c1-5-18-54(19-6-2)41(58)31-21-29-11-12-30(22-34(29)51-35(44)23-31)38(55)53-36-20-28(15-17-47-36)24-49-43(60)61-25-27-9-13-32(14-10-27)50-39(56)33(8-7-16-48-42(46)59)52-40(57)37(45)26(3)4/h9-15,17,20-22,26,33,37H,5-8,16,18-19,23-25,45H2,1-4H3,(H2,44,51)(H,49,60)(H,50,56)(H,52,57)(H3,46,48,59)(H,47,53,55)/t33-,37-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate has a molecular weight of 840.00 g/mol, XLogP of 4.04, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 155406790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).