(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C54H77N17O11S2 — CID 175822617

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175822617) has the molecular formula C54H77N17O11S2 and a molecular weight of 1204.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 175822617
• Molecular Formula: C54H77N17O11S2
• Molecular Weight: 1204.45 g/mol
• Exact Mass: 1203.54
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C54H77N17O11S2/c1-28(2)44(52(80)65-38(15-9-17-60-54(57)58)47(75)68-41(53(81)82)19-30-22-62-36-13-6-4-11-33(30)36)71-51(79)43(26-84)70-48(76)39(18-29-21-61-35-12-5-3-10-32(29)35)66-46(74)37(14-7-8-16-55)64-49(77)40(20-31-23-59-27-63-31)67-50(78)42(25-83)69-45(73)34(56)24-72/h3-6,10-13,21-23,27-28,34,37-44,61-62,72,83-84H,7-9,14-20,24-26,55-56H2,1-2H3,(H,59,63)(H,64,77)(H,65,80)(H,66,74)(H,67,78)(H,68,75)(H,69,73)(H,70,76)(H,71,79)(H,81,82)(H4,57,58,60)/t34-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: ZWTMSZPAXJYLSK-YZIFIHCKSA-N
• XLogP: -2.62
• TPSA: 467.03 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.45
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 175822617) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is ZWTMSZPAXJYLSK-YZIFIHCKSA-N. The full InChI is InChI=1S/C54H77N17O11S2/c1-28(2)44(52(80)65-38(15-9-17-60-54(57)58)47(75)68-41(53(81)82)19-30-22-62-36-13-6-4-11-33(30)36)71-51(79)43(26-84)70-48(76)39(18-29-21-61-35-12-5-3-10-32(29)35)66-46(74)37(14-7-8-16-55)64-49(77)40(20-31-23-59-27-63-31)67-50(78)42(25-83)69-45(73)34(56)24-72/h3-6,10-13,21-23,27-28,34,37-44,61-62,72,83-84H,7-9,14-20,24-26,55-56H2,1-2H3,(H,59,63)(H,64,77)(H,65,80)(H,66,74)(H,67,78)(H,68,75)(H,69,73)(H,70,76)(H,71,79)(H,81,82)(H4,57,58,60)/t34-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1204.45 g/mol, XLogP of -2.62, 35 rotatable bonds, 19 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175822617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).