(3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide

C62H85N9O14 — CID 130315293

About (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide

(3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 130315293) has the molecular formula C62H85N9O14 and a molecular weight of 1180.41 g/mol. Its IUPAC name is (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 130315293
• Molecular Formula: C62H85N9O14
• Molecular Weight: 1180.41 g/mol
• Exact Mass: 1179.62
• IUPAC Name: (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)NC(C(=O)N4C[C@H](O)CC4C(=O)NC(C(=O)NC(CC)C(=O)N4C[C@H](C)[C@H](O)C4C(=O)NC(CC)NCCOCCN)[C@H](O)Cc4ccc(O)cc4)[C@@H](C)O)cc3)cc2)cc1
• InChI: InChI=1S/C62H85N9O14/c1-6-9-10-29-85-47-25-21-43(22-26-47)41-15-13-40(14-16-41)42-17-19-44(20-18-42)57(78)65-34-52(76)68-53(38(5)72)62(83)70-36-46(74)33-49(70)58(79)69-54(50(75)32-39-11-23-45(73)24-12-39)59(80)66-48(7-2)61(82)71-35-37(4)56(77)55(71)60(81)67-51(8-3)64-28-31-84-30-27-63/h11-26,37-38,46,48-51,53-56,64,72-75,77H,6-10,27-36,63H2,1-5H3,(H,65,78)(H,66,80)(H,67,81)(H,68,76)(H,69,79)/t37-,38+,46+,48?,49?,50+,51?,53?,54?,55?,56-/m0/s1
• InChIKey: SVPRWZCBKOKEIB-DUKWLJIISA-N
• XLogP: 1.46
• TPSA: 343.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.41
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide (CID 130315293) is (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NCC(=O)NC(C(=O)N4C[C@H](O)CC4C(=O)NC(C(=O)NC(CC)C(=O)N4C[C@H](C)[C@H](O)C4C(=O)NC(CC)NCCOCCN)[C@H](O)Cc4ccc(O)cc4)[C@@H](C)O)cc3)cc2)cc1.

What is the InChIKey of (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is SVPRWZCBKOKEIB-DUKWLJIISA-N. The full InChI is InChI=1S/C62H85N9O14/c1-6-9-10-29-85-47-25-21-43(22-26-47)41-15-13-40(14-16-41)42-17-19-44(20-18-42)57(78)65-34-52(76)68-53(38(5)72)62(83)70-36-46(74)33-49(70)58(79)69-54(50(75)32-39-11-23-45(73)24-12-39)59(80)66-48(7-2)61(82)71-35-37(4)56(77)55(71)60(81)67-51(8-3)64-28-31-84-30-27-63/h11-26,37-38,46,48-51,53-56,64,72-75,77H,6-10,27-36,63H2,1-5H3,(H,65,78)(H,66,80)(H,67,81)(H,68,76)(H,69,79)/t37-,38+,46+,48?,49?,50+,51?,53?,54?,55?,56-/m0/s1.

What are the key properties of (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

(3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 1180.41 g/mol, XLogP of 1.46, 31 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[1-[2-(2-aminoethoxy)ethylamino]propyl]-3-hydroxy-1-[2-[[(3R)-3-hydroxy-2-[[(4R)-4-hydroxy-1-[(3R)-3-hydroxy-2-[[2-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 130315293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).