(2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C52H79N19O13S — CID 171350970

About (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 171350970) has the molecular formula C52H79N19O13S and a molecular weight of 1210.39 g/mol. Its IUPAC name is (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 171350970
• Molecular Formula: C52H79N19O13S
• Molecular Weight: 1210.39 g/mol
• Exact Mass: 1209.58
• IUPAC Name: (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
• InChI: InChI=1S/C52H79N19O13S/c53-32(11-3-15-60-50(54)55)42(76)66-33(12-4-16-61-51(56)57)47(81)70-18-6-14-38(70)48(82)71-25-30(73)21-39(71)45(79)63-23-40(74)65-35(22-31-10-7-19-85-31)43(77)68-37(27-72)44(78)67-36-20-28-8-1-2-9-29(28)24-69(46(36)80)26-41(75)64-34(49(83)84)13-5-17-62-52(58)59/h1-2,7-10,19,30,32-39,72-73H,3-6,11-18,20-27,53H2,(H,63,79)(H,64,75)(H,65,74)(H,66,76)(H,67,78)(H,68,77)(H,83,84)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t30-,32-,33+,34+,35+,36-,37+,38+,39+/m1/s1
• InChIKey: BSEBJMALANNKSB-ABNZPDLFSA-N
• XLogP: -7.07
• TPSA: 532.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.39
LogP ≤ 5	-7.07
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 171350970) is (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O.

What is the InChIKey of (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BSEBJMALANNKSB-ABNZPDLFSA-N. The full InChI is InChI=1S/C52H79N19O13S/c53-32(11-3-15-60-50(54)55)42(76)66-33(12-4-16-61-51(56)57)47(81)70-18-6-14-38(70)48(82)71-25-30(73)21-39(71)45(79)63-23-40(74)65-35(22-31-10-7-19-85-31)43(77)68-37(27-72)44(78)67-36-20-28-8-1-2-9-29(28)24-69(46(36)80)26-41(75)64-34(49(83)84)13-5-17-62-52(58)59/h1-2,7-10,19,30,32-39,72-73H,3-6,11-18,20-27,53H2,(H,63,79)(H,64,75)(H,65,74)(H,66,76)(H,67,78)(H,68,77)(H,83,84)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t30-,32-,33+,34+,35+,36-,37+,38+,39+/m1/s1.

What are the key properties of (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1210.39 g/mol, XLogP of -7.07, 31 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(4R)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 171350970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).