(18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide

C45H61N11O9 — CID 166626412

IUPAC(18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C45H61N11O9/c1-27(2)21-33(41(60)49-28(3)45(64)55-19-9-15-36(55)40(46)59)50-43(62)35-26-65-25-31-23-48-53-56(31)20-7-6-17-38(57)47-24-39(58)54-18-10-16-37(54)44(63)51-34(42(61)52-35)22-30-13-8-12-29-11-4-5-14-32(29)30/h4-5,8,11-14,23,27-28,33-37H,6-7,9-10,15-22,24-26H2,1-3H3,(H2,46,59)(H,47,57)(H,49,60)(H,50,62)(H,51,63)(H,52,61)/t28-,33-,34-,35+,36-,37-/m0/s1
InChIKeyLHTYHUBKEFWIHB-ZDUGHIHNSA-N
MW900.05 g/mol
LogP-0.04
Rot. Bonds10

About (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide

(18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide (PubChem CID 166626412) has the molecular formula C45H61N11O9 and a molecular weight of 900.05 g/mol. Its IUPAC name is (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide.

Molecular Properties

Compound Name(18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
PubChem CID166626412
Molecular FormulaC45H61N11O9
Molecular Weight900.05 g/mol
Exact Mass899.47
IUPAC Name(18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C45H61N11O9/c1-27(2)21-33(41(60)49-28(3)45(64)55-19-9-15-36(55)40(46)59)50-43(62)35-26-65-25-31-23-48-53-56(31)20-7-6-17-38(57)47-24-39(58)54-18-10-16-37(54)44(63)51-34(42(61)52-35)22-30-13-8-12-29-11-4-5-14-32(29)30/h4-5,8,11-14,23,27-28,33-37H,6-7,9-10,15-22,24-26H2,1-3H3,(H2,46,59)(H,47,57)(H,49,60)(H,50,62)(H,51,63)(H,52,61)/t28-,33-,34-,35+,36-,37-/m0/s1
InChIKeyLHTYHUBKEFWIHB-ZDUGHIHNSA-N
XLogP-0.04
TPSA269.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.05
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide?
The IUPAC name of (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide (CID 166626412) is (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide.
What is the SMILES notation for (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide?
The canonical SMILES for (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide?
The InChIKey is LHTYHUBKEFWIHB-ZDUGHIHNSA-N. The full InChI is InChI=1S/C45H61N11O9/c1-27(2)21-33(41(60)49-28(3)45(64)55-19-9-15-36(55)40(46)59)50-43(62)35-26-65-25-31-23-48-53-56(31)20-7-6-17-38(57)47-24-39(58)54-18-10-16-37(54)44(63)51-34(42(61)52-35)22-30-13-8-12-29-11-4-5-14-32(29)30/h4-5,8,11-14,23,27-28,33-37H,6-7,9-10,15-22,24-26H2,1-3H3,(H2,46,59)(H,47,57)(H,49,60)(H,50,62)(H,51,63)(H,52,61)/t28-,33-,34-,35+,36-,37-/m0/s1.
What are the key properties of (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide?
(18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide has a molecular weight of 900.05 g/mol, XLogP of -0.04, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (18R,21S,24S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-1-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide is sourced from PubChem (CID 166626412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).