(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

C63H88N12O11S2 — CID 11309363

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 11309363) has the molecular formula C63H88N12O11S2 and a molecular weight of 1253.60 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• PubChem CID: 11309363
• Molecular Formula: C63H88N12O11S2
• Molecular Weight: 1253.60 g/mol
• Exact Mass: 1252.61
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• SMILES: CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCNC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C63H88N12O11S2/c1-3-45(56(80)73-52(35-88)62(86)75-54(36(2)76)55(65)79)69-57(81)47(16-9-10-22-64)70-60(84)50(29-42-33-66-46-15-8-7-14-44(42)46)72-59(83)49(28-38-18-20-43(77)21-19-38)71-61(85)51(34-87)74-58(82)48(27-37-12-5-4-6-13-37)68-53(78)17-11-23-67-63-30-39-24-40(31-63)26-41(25-39)32-63/h4-8,12-15,18-21,33,36,39-41,45,47-52,54,66-67,76-77,87-88H,3,9-11,16-17,22-32,34-35,64H2,1-2H3,(H2,65,79)(H,68,78)(H,69,81)(H,70,84)(H,71,85)(H,72,83)(H,73,80)(H,74,82)(H,75,86)/t36-,39?,40?,41?,45+,47+,48-,49+,50-,51+,52+,54+,63?/m1/s1
• InChIKey: DEZLAKGAZKJDJK-ZSSAOIEPSA-N
• XLogP: 1.38
• TPSA: 370.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.60
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 11309363) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCNC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The InChIKey is DEZLAKGAZKJDJK-ZSSAOIEPSA-N. The full InChI is InChI=1S/C63H88N12O11S2/c1-3-45(56(80)73-52(35-88)62(86)75-54(36(2)76)55(65)79)69-57(81)47(16-9-10-22-64)70-60(84)50(29-42-33-66-46-15-8-7-14-44(42)46)72-59(83)49(28-38-18-20-43(77)21-19-38)71-61(85)51(34-87)74-58(82)48(27-37-12-5-4-6-13-37)68-53(78)17-11-23-67-63-30-39-24-40(31-63)26-41(25-39)32-63/h4-8,12-15,18-21,33,36,39-41,45,47-52,54,66-67,76-77,87-88H,3,9-11,16-17,22-32,34-35,64H2,1-2H3,(H2,65,79)(H,68,78)(H,69,81)(H,70,84)(H,71,85)(H,72,83)(H,73,80)(H,74,82)(H,75,86)/t36-,39?,40?,41?,45+,47+,48-,49+,50-,51+,52+,54+,63?/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 1253.60 g/mol, XLogP of 1.38, 35 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 11309363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).