(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C56H83N5O10 — CID 87147432

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 87147432) has the molecular formula C56H83N5O10 and a molecular weight of 986.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 87147432
• Molecular Formula: C56H83N5O10
• Molecular Weight: 986.30 g/mol
• Exact Mass: 985.61
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CC(O)(O)C(O)C[C@]4(C)C3CC[C@@]21C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
• InChI: InChI=1S/C56H83N5O10/c1-32(2)27-43(58-47(63)24-19-34(5)40-22-23-41-39-21-20-38-30-56(70,71)46(62)31-55(38,8)42(39)25-26-54(40,41)7)51(66)61-48(33(3)4)52(67)60-45(29-37-17-13-10-14-18-37)50(65)59-44(28-36-15-11-9-12-16-36)49(64)57-35(6)53(68)69/h9-18,32-35,38-46,48,62,70-71H,19-31H2,1-8H3,(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,66)(H,68,69)/t34-,35+,38-,39?,40-,41?,42?,43+,44+,45+,46?,48+,54-,55+/m1/s1
• InChIKey: RQGJHMOWDCQINR-UYHCHECJSA-N
• XLogP: 5.43
• TPSA: 243.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.30
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 87147432) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CC(O)(O)C(O)C[C@]4(C)C3CC[C@@]21C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is RQGJHMOWDCQINR-UYHCHECJSA-N. The full InChI is InChI=1S/C56H83N5O10/c1-32(2)27-43(58-47(63)24-19-34(5)40-22-23-41-39-21-20-38-30-56(70,71)46(62)31-55(38,8)42(39)25-26-54(40,41)7)51(66)61-48(33(3)4)52(67)60-45(29-37-17-13-10-14-18-37)50(65)59-44(28-36-15-11-9-12-16-36)49(64)57-35(6)53(68)69/h9-18,32-35,38-46,48,62,70-71H,19-31H2,1-8H3,(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,66)(H,68,69)/t34-,35+,38-,39?,40-,41?,42?,43+,44+,45+,46?,48+,54-,55+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 986.30 g/mol, XLogP of 5.43, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(5R,10S,13R,17R)-2,3,3-trihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 87147432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).