(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C52H83N15O17 — CID 10677818

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10677818) has the molecular formula C52H83N15O17 and a molecular weight of 1190.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10677818
• Molecular Formula: C52H83N15O17
• Molecular Weight: 1190.32 g/mol
• Exact Mass: 1189.61
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CN1Cc2cc(O)ccc2C[C@H](NC(=O)[C@@H](N)CC(=O)O)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C52H83N15O17/c1-7-25(5)41(65-39(72)22-67-21-28-17-29(69)12-11-27(28)18-35(50(67)82)63-43(75)30(53)19-40(73)74)48(80)61-33(16-24(3)4)45(77)59-31(13-14-37(54)70)44(76)66-42(26(6)8-2)49(81)62-34(20-38(55)71)46(78)64-36(23-68)47(79)60-32(51(83)84)10-9-15-58-52(56)57/h11-12,17,24-26,30-36,41-42,68-69H,7-10,13-16,18-23,53H2,1-6H3,(H2,54,70)(H2,55,71)(H,59,77)(H,60,79)(H,61,80)(H,62,81)(H,63,75)(H,64,78)(H,65,72)(H,66,76)(H,73,74)(H,83,84)(H4,56,57,58)/t25-,26-,30-,31-,32-,33-,34-,35-,36-,41-,42-/m0/s1
• InChIKey: MXBHAJQKXWFQNZ-FRECLHELSA-N
• XLogP: -5.63
• TPSA: 544.77 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.32
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	17
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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10677818) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)CN1Cc2cc(O)ccc2C[C@H](NC(=O)[C@@H](N)CC(=O)O)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is MXBHAJQKXWFQNZ-FRECLHELSA-N. The full InChI is InChI=1S/C52H83N15O17/c1-7-25(5)41(65-39(72)22-67-21-28-17-29(69)12-11-27(28)18-35(50(67)82)63-43(75)30(53)19-40(73)74)48(80)61-33(16-24(3)4)45(77)59-31(13-14-37(54)70)44(76)66-42(26(6)8-2)49(81)62-34(20-38(55)71)46(78)64-36(23-68)47(79)60-32(51(83)84)10-9-15-58-52(56)57/h11-12,17,24-26,30-36,41-42,68-69H,7-10,13-16,18-23,53H2,1-6H3,(H2,54,70)(H2,55,71)(H,59,77)(H,60,79)(H,61,80)(H,62,81)(H,63,75)(H,64,78)(H,65,72)(H,66,76)(H,73,74)(H,83,84)(H4,56,57,58)/t25-,26-,30-,31-,32-,33-,34-,35-,36-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1190.32 g/mol, XLogP of -5.63, 36 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10677818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).