(2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide

C52H92N14O12 — CID 25053452

IUPAC(2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C52H92N14O12/c1-26(2)17-38-48(75)60-33(7-12-53)43(70)59-36(10-15-56)47(74)66-41(28(5)67)50(77)57-16-11-37(46(73)58-34(8-13-54)45(72)63-39(18-27(3)4)49(76)64-38)61-44(71)35(9-14-55)62-51(78)42(29(6)68)65-40(69)25-52-22-30-19-31(23-52)21-32(20-30)24-52/h26-39,41-42,67-68H,7-25,53-56H2,1-6H3,(H,57,77)(H,58,73)(H,59,70)(H,60,75)(H,61,71)(H,62,78)(H,63,72)(H,64,76)(H,65,69)(H,66,74)/t28-,29-,30?,31?,32?,33+,34+,35+,36+,37+,38+,39-,41+,42+,52?/m1/s1
InChIKeyNPOGFCVEARBHHE-ONMLVWDTSA-N
MW1105.39 g/mol
LogP-4.28
Rot. Bonds21

About (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide

(2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide (PubChem CID 25053452) has the molecular formula C52H92N14O12 and a molecular weight of 1105.39 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
PubChem CID25053452
Molecular FormulaC52H92N14O12
Molecular Weight1105.39 g/mol
Exact Mass1104.70
IUPAC Name(2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C52H92N14O12/c1-26(2)17-38-48(75)60-33(7-12-53)43(70)59-36(10-15-56)47(74)66-41(28(5)67)50(77)57-16-11-37(46(73)58-34(8-13-54)45(72)63-39(18-27(3)4)49(76)64-38)61-44(71)35(9-14-55)62-51(78)42(29(6)68)65-40(69)25-52-22-30-19-31(23-52)21-32(20-30)24-52/h26-39,41-42,67-68H,7-25,53-56H2,1-6H3,(H,57,77)(H,58,73)(H,59,70)(H,60,75)(H,61,71)(H,62,78)(H,63,72)(H,64,76)(H,65,69)(H,66,74)/t28-,29-,30?,31?,32?,33+,34+,35+,36+,37+,38+,39-,41+,42+,52?/m1/s1
InChIKeyNPOGFCVEARBHHE-ONMLVWDTSA-N
XLogP-4.28
TPSA435.54 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.39
LogP ≤ 5-4.28
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide (CID 25053452) is (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide is CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?
The InChIKey is NPOGFCVEARBHHE-ONMLVWDTSA-N. The full InChI is InChI=1S/C52H92N14O12/c1-26(2)17-38-48(75)60-33(7-12-53)43(70)59-36(10-15-56)47(74)66-41(28(5)67)50(77)57-16-11-37(46(73)58-34(8-13-54)45(72)63-39(18-27(3)4)49(76)64-38)61-44(71)35(9-14-55)62-51(78)42(29(6)68)65-40(69)25-52-22-30-19-31(23-52)21-32(20-30)24-52/h26-39,41-42,67-68H,7-25,53-56H2,1-6H3,(H,57,77)(H,58,73)(H,59,70)(H,60,75)(H,61,71)(H,62,78)(H,63,72)(H,64,76)(H,65,69)(H,66,74)/t28-,29-,30?,31?,32?,33+,34+,35+,36+,37+,38+,39-,41+,42+,52?/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide?
(2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide has a molecular weight of 1105.39 g/mol, XLogP of -4.28, 21 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(1-adamantyl)acetyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 25053452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).