4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid

C41H55N5O6 — CID 146242337

IUPAC4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)C(N)CCC(=O)O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(NC(=O)CN)ccc3CC[C@@H]12
InChIInChI=1S/C41H55N5O6/c1-38-17-5-19-40(3,31(38)14-9-24-7-11-26(21-28(24)38)44-33(47)23-42)36(51)46-37(52)41(4)20-6-18-39(2)29-22-27(12-8-25(29)10-15-32(39)41)45-35(50)30(43)13-16-34(48)49/h7-8,11-12,21-22,30-32H,5-6,9-10,13-20,23,42-43H2,1-4H3,(H,44,47)(H,45,50)(H,48,49)(H,46,51,52)/t30?,31-,32-,38-,39-,40+,41+/m1/s1
InChIKeyQLGQCNDYVZIMFG-XRPFPPCDSA-N
MW713.92 g/mol
LogP5.08
Rot. Bonds9

About 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid

4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid (PubChem CID 146242337) has the molecular formula C41H55N5O6 and a molecular weight of 713.92 g/mol. Its IUPAC name is 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid
PubChem CID146242337
Molecular FormulaC41H55N5O6
Molecular Weight713.92 g/mol
Exact Mass713.42
IUPAC Name4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)C(N)CCC(=O)O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(NC(=O)CN)ccc3CC[C@@H]12
InChIInChI=1S/C41H55N5O6/c1-38-17-5-19-40(3,31(38)14-9-24-7-11-26(21-28(24)38)44-33(47)23-42)36(51)46-37(52)41(4)20-6-18-39(2)29-22-27(12-8-25(29)10-15-32(39)41)45-35(50)30(43)13-16-34(48)49/h7-8,11-12,21-22,30-32H,5-6,9-10,13-20,23,42-43H2,1-4H3,(H,44,47)(H,45,50)(H,48,49)(H,46,51,52)/t30?,31-,32-,38-,39-,40+,41+/m1/s1
InChIKeyQLGQCNDYVZIMFG-XRPFPPCDSA-N
XLogP5.08
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 55.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid (CID 146242337) is 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid is C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)C(N)CCC(=O)O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(NC(=O)CN)ccc3CC[C@@H]12.
What is the InChIKey of 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid?
The InChIKey is QLGQCNDYVZIMFG-XRPFPPCDSA-N. The full InChI is InChI=1S/C41H55N5O6/c1-38-17-5-19-40(3,31(38)14-9-24-7-11-26(21-28(24)38)44-33(47)23-42)36(51)46-37(52)41(4)20-6-18-39(2)29-22-27(12-8-25(29)10-15-32(39)41)45-35(50)30(43)13-16-34(48)49/h7-8,11-12,21-22,30-32H,5-6,9-10,13-20,23,42-43H2,1-4H3,(H,44,47)(H,45,50)(H,48,49)(H,46,51,52)/t30?,31-,32-,38-,39-,40+,41+/m1/s1.
What are the key properties of 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid?
4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid has a molecular weight of 713.92 g/mol, XLogP of 5.08, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146242337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).