(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

C57H87N19O18 — CID 154809580

About (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid (PubChem CID 154809580) has the molecular formula C57H87N19O18 and a molecular weight of 1326.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 154809580
• Molecular Formula: C57H87N19O18
• Molecular Weight: 1326.44 g/mol
• Exact Mass: 1325.65
• IUPAC Name: (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
• SMILES: CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C57H87N19O18/c1-31(2)51(55(91)72-27-47(85)65-21-41(79)62-19-39(77)61-20-40(78)63-22-42(80)67-28-48(86)73-36(57(93)94)13-8-9-15-58)75-56(92)52(32(3)4)74-49(87)29-68-43(81)23-64-46(84)26-71-54(90)38-14-10-16-76(38)50(88)30-69-44(82)24-66-45(83)25-70-53(89)37(59-5)17-33-18-60-35-12-7-6-11-34(33)35/h6-7,11-12,18,31-32,36-38,51-52,59-60H,8-10,13-17,19-30,58H2,1-5H3,(H,61,77)(H,62,79)(H,63,78)(H,64,84)(H,65,85)(H,66,83)(H,67,80)(H,68,81)(H,69,82)(H,70,89)(H,71,90)(H,72,91)(H,73,86)(H,74,87)(H,75,92)(H,93,94)/t36-,37-,38-,51-,52-/m0/s1
• InChIKey: LBONDMGNRHSSGG-AKWWJSSDSA-N
• XLogP: -9.34
• TPSA: 547.95 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.44
LogP ≤ 5	-9.34
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid (CID 154809580) is (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid is CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is LBONDMGNRHSSGG-AKWWJSSDSA-N. The full InChI is InChI=1S/C57H87N19O18/c1-31(2)51(55(91)72-27-47(85)65-21-41(79)62-19-39(77)61-20-40(78)63-22-42(80)67-28-48(86)73-36(57(93)94)13-8-9-15-58)75-56(92)52(32(3)4)74-49(87)29-68-43(81)23-64-46(84)26-71-54(90)38-14-10-16-76(38)50(88)30-69-44(82)24-66-45(83)25-70-53(89)37(59-5)17-33-18-60-35-12-7-6-11-34(33)35/h6-7,11-12,18,31-32,36-38,51-52,59-60H,8-10,13-17,19-30,58H2,1-5H3,(H,61,77)(H,62,79)(H,63,78)(H,64,84)(H,65,85)(H,66,83)(H,67,80)(H,68,81)(H,69,82)(H,70,89)(H,71,90)(H,72,91)(H,73,86)(H,74,87)(H,75,92)(H,93,94)/t36-,37-,38-,51-,52-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 1326.44 g/mol, XLogP of -9.34, 41 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[2-[[2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 154809580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).