(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C39H53N5O4 — CID 146256634

IUPAC(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC1(C(=O)NC(=O)[C@@]2(C)CCCC3(C)c4cc(NC(=O)CCCCNC(N)=O)ccc4CCC32)CCCC2c3cc(N)ccc3CCC21
InChIInChI=1S/C39H53N5O4/c1-37-19-7-20-39(3,32(37)17-13-25-11-15-27(23-31(25)37)43-33(45)9-4-5-21-42-36(41)48)35(47)44-34(46)38(2)18-6-8-28-29-22-26(40)14-10-24(29)12-16-30(28)38/h10-11,14-15,22-23,28,30,32H,4-9,12-13,16-21,40H2,1-3H3,(H,43,45)(H3,41,42,48)(H,44,46,47)/t28?,30?,32?,37?,38?,39-/m0/s1
InChIKeyNTOSJDIOSGOZRZ-UGHJCSPRSA-N
MW655.88 g/mol
LogP6.24
Rot. Bonds8

About (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 146256634) has the molecular formula C39H53N5O4 and a molecular weight of 655.88 g/mol. Its IUPAC name is (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID146256634
Molecular FormulaC39H53N5O4
Molecular Weight655.88 g/mol
Exact Mass655.41
IUPAC Name(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCC1(C(=O)NC(=O)[C@@]2(C)CCCC3(C)c4cc(NC(=O)CCCCNC(N)=O)ccc4CCC32)CCCC2c3cc(N)ccc3CCC21
InChIInChI=1S/C39H53N5O4/c1-37-19-7-20-39(3,32(37)17-13-25-11-15-27(23-31(25)37)43-33(45)9-4-5-21-42-36(41)48)35(47)44-34(46)38(2)18-6-8-28-29-22-26(40)14-10-24(29)12-16-30(28)38/h10-11,14-15,22-23,28,30,32H,4-9,12-13,16-21,40H2,1-3H3,(H,43,45)(H3,41,42,48)(H,44,46,47)/t28?,30?,32?,37?,38?,39-/m0/s1
InChIKeyNTOSJDIOSGOZRZ-UGHJCSPRSA-N
XLogP6.24
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 146256634) is (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CC1(C(=O)NC(=O)[C@@]2(C)CCCC3(C)c4cc(NC(=O)CCCCNC(N)=O)ccc4CCC32)CCCC2c3cc(N)ccc3CCC21.
What is the InChIKey of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is NTOSJDIOSGOZRZ-UGHJCSPRSA-N. The full InChI is InChI=1S/C39H53N5O4/c1-37-19-7-20-39(3,32(37)17-13-25-11-15-27(23-31(25)37)43-33(45)9-4-5-21-42-36(41)48)35(47)44-34(46)38(2)18-6-8-28-29-22-26(40)14-10-24(29)12-16-30(28)38/h10-11,14-15,22-23,28,30,32H,4-9,12-13,16-21,40H2,1-3H3,(H,43,45)(H3,41,42,48)(H,44,46,47)/t28?,30?,32?,37?,38?,39-/m0/s1.
What are the key properties of (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 655.88 g/mol, XLogP of 6.24, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(6-amino-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl)-6-[5-(carbamoylamino)pentanoylamino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 146256634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).