(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C54H97N21O18 — CID 162667033

About (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 162667033) has the molecular formula C54H97N21O18 and a molecular weight of 1328.50 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 162667033
• Molecular Formula: C54H97N21O18
• Molecular Weight: 1328.50 g/mol
• Exact Mass: 1327.73
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C54H97N21O18/c1-30(2)20-38(52(91)69-27-45(84)72-34(12-5-8-16-55)48(87)65-21-39(78)62-23-41(80)70-31(3)53(92)93)75-46(85)28-68-50(89)35(13-6-9-17-56)71-42(81)24-63-40(79)22-66-49(88)36(14-7-10-18-60-32(4)77)73-44(83)26-67-51(90)37(15-11-19-61-54(58)59)74-43(82)25-64-47(86)33(57)29-76/h30-31,33-38,76H,5-29,55-57H2,1-4H3,(H,60,77)(H,62,78)(H,63,79)(H,64,86)(H,65,87)(H,66,88)(H,67,90)(H,68,89)(H,69,91)(H,70,80)(H,71,81)(H,72,84)(H,73,83)(H,74,82)(H,75,85)(H,92,93)(H4,58,59,61)/t31-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: YVFQPQIREVPXFB-FCNDXCBGSA-N
• XLogP: -11.09
• TPSA: 636.49 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.50
LogP ≤ 5	-11.09
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

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-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 162667033) is (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is YVFQPQIREVPXFB-FCNDXCBGSA-N. The full InChI is InChI=1S/C54H97N21O18/c1-30(2)20-38(52(91)69-27-45(84)72-34(12-5-8-16-55)48(87)65-21-39(78)62-23-41(80)70-31(3)53(92)93)75-46(85)28-68-50(89)35(13-6-9-17-56)71-42(81)24-63-40(79)22-66-49(88)36(14-7-10-18-60-32(4)77)73-44(83)26-67-51(90)37(15-11-19-61-54(58)59)74-43(82)25-64-47(86)33(57)29-76/h30-31,33-38,76H,5-29,55-57H2,1-4H3,(H,60,77)(H,62,78)(H,63,79)(H,64,86)(H,65,87)(H,66,88)(H,67,90)(H,68,89)(H,69,91)(H,70,80)(H,71,81)(H,72,84)(H,73,83)(H,74,82)(H,75,85)(H,92,93)(H4,58,59,61)/t31-,33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 1328.50 g/mol, XLogP of -11.09, 49 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 162667033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).