(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C51H87N21O10 — CID 134155765

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 134155765) has the molecular formula C51H87N21O10 and a molecular weight of 1154.39 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 134155765
• Molecular Formula: C51H87N21O10
• Molecular Weight: 1154.39 g/mol
• Exact Mass: 1153.69
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)NC(Cc1ccccn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
• InChI: InChI=1S/C51H87N21O10/c1-5-6-15-34(44(77)72-40(29(2)3)47(80)71-38(25-31-14-8-10-21-60-31)46(79)69-37(48(81)82)19-13-24-63-51(57)58)66-42(75)35(17-11-22-61-49(53)54)68-45(78)39(26-32-27-59-28-64-32)70-43(76)36(18-12-23-62-50(55)56)67-41(74)33(65-30(4)73)16-7-9-20-52/h8,10,14,21,27-29,33-40H,5-7,9,11-13,15-20,22-26,52H2,1-4H3,(H,59,64)(H,65,73)(H,66,75)(H,67,74)(H,68,78)(H,69,79)(H,70,76)(H,71,80)(H,72,77)(H,81,82)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)/t33-,34-,35-,36-,37-,38?,39-,40-/m0/s1
• InChIKey: LVMXANSGNSDKQQ-SVQJPWBESA-N
• XLogP: -4.29
• TPSA: 530.89 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 15
• Rotatable Bonds: 40
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.39
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	15

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 134155765) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](C(=O)NC(Cc1ccccn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is LVMXANSGNSDKQQ-SVQJPWBESA-N. The full InChI is InChI=1S/C51H87N21O10/c1-5-6-15-34(44(77)72-40(29(2)3)47(80)71-38(25-31-14-8-10-21-60-31)46(79)69-37(48(81)82)19-13-24-63-51(57)58)66-42(75)35(17-11-22-61-49(53)54)68-45(78)39(26-32-27-59-28-64-32)70-43(76)36(18-12-23-62-50(55)56)67-41(74)33(65-30(4)73)16-7-9-20-52/h8,10,14,21,27-29,33-40H,5-7,9,11-13,15-20,22-26,52H2,1-4H3,(H,59,64)(H,65,73)(H,66,75)(H,67,74)(H,68,78)(H,69,79)(H,70,76)(H,71,80)(H,72,77)(H,81,82)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)/t33-,34-,35-,36-,37-,38?,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1154.39 g/mol, XLogP of -4.29, 40 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 134155765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).