2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide

C38H55N5O3 — CID 72941775

IUPAC2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCC(=O)N(CCN)CC(=O)N(CC(N)=O)C3CCCc4ccccc43)CCC[C@]21C
InChIInChI=1S/C38H55N5O3/c1-26(2)28-13-15-31-29(21-28)14-16-33-37(3,17-8-18-38(31,33)4)25-41-22-35(45)42(20-19-39)24-36(46)43(23-34(40)44)32-12-7-10-27-9-5-6-11-30(27)32/h5-6,9,11,13,15,21,26,32-33,41H,7-8,10,12,14,16-20,22-25,39H2,1-4H3,(H2,40,44)/t32?,33-,37-,38+/m0/s1
InChIKeyUCQJCJGDMWOONX-XEWALUAGSA-N
MW629.89 g/mol
LogP4.59
Rot. Bonds12

About 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide

2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide (PubChem CID 72941775) has the molecular formula C38H55N5O3 and a molecular weight of 629.89 g/mol. Its IUPAC name is 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide
PubChem CID72941775
Molecular FormulaC38H55N5O3
Molecular Weight629.89 g/mol
Exact Mass629.43
IUPAC Name2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCC(=O)N(CCN)CC(=O)N(CC(N)=O)C3CCCc4ccccc43)CCC[C@]21C
InChIInChI=1S/C38H55N5O3/c1-26(2)28-13-15-31-29(21-28)14-16-33-37(3,17-8-18-38(31,33)4)25-41-22-35(45)42(20-19-39)24-36(46)43(23-34(40)44)32-12-7-10-27-9-5-6-11-30(27)32/h5-6,9,11,13,15,21,26,32-33,41H,7-8,10,12,14,16-20,22-25,39H2,1-4H3,(H2,40,44)/t32?,33-,37-,38+/m0/s1
InChIKeyUCQJCJGDMWOONX-XEWALUAGSA-N
XLogP4.59
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.89
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide?
The IUPAC name of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide (CID 72941775) is 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCC(=O)N(CCN)CC(=O)N(CC(N)=O)C3CCCc4ccccc43)CCC[C@]21C.
What is the InChIKey of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide?
The InChIKey is UCQJCJGDMWOONX-XEWALUAGSA-N. The full InChI is InChI=1S/C38H55N5O3/c1-26(2)28-13-15-31-29(21-28)14-16-33-37(3,17-8-18-38(31,33)4)25-41-22-35(45)42(20-19-39)24-36(46)43(23-34(40)44)32-12-7-10-27-9-5-6-11-30(27)32/h5-6,9,11,13,15,21,26,32-33,41H,7-8,10,12,14,16-20,22-25,39H2,1-4H3,(H2,40,44)/t32?,33-,37-,38+/m0/s1.
What are the key properties of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide?
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide has a molecular weight of 629.89 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(2-aminoethyl)-N-[2-[(2-amino-2-oxoethyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 72941775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).