tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate

C51H74N6O7 — CID 158358754

About tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate

tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate (PubChem CID 158358754) has the molecular formula C51H74N6O7 and a molecular weight of 883.19 g/mol. Its IUPAC name is tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
• PubChem CID: 158358754
• Molecular Formula: C51H74N6O7
• Molecular Weight: 883.19 g/mol
• Exact Mass: 882.56
• IUPAC Name: tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
• SMILES: CC(C)[C@H](N)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)OC(C)(C)C)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C51H74N6O7/c1-30(2)41(52)38(58)27-33(13-10-26-54-45(53)62)42(59)55-34-18-14-31-16-20-39-48(6,36(31)28-34)22-11-24-50(39,8)43(60)57-44(61)51(9)25-12-23-49(7)37-29-35(56-46(63)64-47(3,4)5)19-15-32(37)17-21-40(49)51/h14-15,18-19,28-30,33,39-41H,10-13,16-17,20-27,52H2,1-9H3,(H,55,59)(H,56,63)(H3,53,54,62)(H,57,60,61)/t33-,39-,40-,41+,48-,49-,50+,51+/m1/s1
• InChIKey: GTFBBICCMOAQFA-MOJSNSJASA-N
• XLogP: 8.34
• TPSA: 211.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.19
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate (CID 158358754) is tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate is CC(C)[C@H](N)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)OC(C)(C)C)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The InChIKey is GTFBBICCMOAQFA-MOJSNSJASA-N. The full InChI is InChI=1S/C51H74N6O7/c1-30(2)41(52)38(58)27-33(13-10-26-54-45(53)62)42(59)55-34-18-14-31-16-20-39-48(6,36(31)28-34)22-11-24-50(39,8)43(60)57-44(61)51(9)25-12-23-49(7)37-29-35(56-46(63)64-47(3,4)5)19-15-32(37)17-21-40(49)51/h14-15,18-19,28-30,33,39-41H,10-13,16-17,20-27,52H2,1-9H3,(H,55,59)(H,56,63)(H3,53,54,62)(H,57,60,61)/t33-,39-,40-,41+,48-,49-,50+,51+/m1/s1.

What are the key properties of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate has a molecular weight of 883.19 g/mol, XLogP of 8.34, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate is sourced from PubChem (CID 158358754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).