(4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C29H51N3O4 — CID 171117896

About (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 171117896) has the molecular formula C29H51N3O4 and a molecular weight of 505.74 g/mol. Its IUPAC name is (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 171117896
• Molecular Formula: C29H51N3O4
• Molecular Weight: 505.74 g/mol
• Exact Mass: 505.39
• IUPAC Name: (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: C[C@@H](CCC(=O)NCCCCNC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O
• InChI: InChI=1S/C29H51N3O4/c1-18(6-9-25(35)31-14-4-5-15-32-27(30)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(33)16-19(28)17-24(26)34/h18-24,26,33-34H,4-17H2,1-3H3,(H,31,35)(H3,30,32,36)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m0/s1
• InChIKey: LXUDEAPTHWYHGD-LXGCUHHVSA-N
• XLogP: 3.96
• TPSA: 124.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 171117896) is (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@@H](CCC(=O)NCCCCNC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3[C@@H](CC[C@]21C)[C@]1(C)CC[C@H](O)C[C@@H]1C[C@@H]3O.

What is the InChIKey of (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is LXUDEAPTHWYHGD-LXGCUHHVSA-N. The full InChI is InChI=1S/C29H51N3O4/c1-18(6-9-25(35)31-14-4-5-15-32-27(30)36)21-7-8-22-26-23(11-13-29(21,22)3)28(2)12-10-20(33)16-19(28)17-24(26)34/h18-24,26,33-34H,4-17H2,1-3H3,(H,31,35)(H3,30,32,36)/t18-,19+,20-,21-,22+,23+,24-,26+,28+,29-/m0/s1.

What are the key properties of (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 505.74 g/mol, XLogP of 3.96, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[4-(carbamoylamino)butyl]-4-[(3S,5R,7S,8S,9R,10R,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 171117896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).