Question 1

What is the IUPAC name of (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide?

Accepted Answer

The IUPAC name of (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide (CID 158756999) is (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide.

Question 2

What is the SMILES notation for (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide?

Accepted Answer

The canonical SMILES for (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide is CC(=O)CCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

Question 3

What is the InChIKey of (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide?

Accepted Answer

The InChIKey is FZZSIRVAFJPOGA-RQOXVUDGSA-N. The full InChI is InChI=1S/C66H111N13O15/c1-40(2)34-54-66(94)78-53(25-31-71)65(93)77-52(24-30-70)58(86)38-47(42(4)81)63(91)73-33-26-45(61(89)75-50(22-28-68)56(84)37-46(62(90)79-54)35-44-17-11-8-12-18-44)36-55(83)51(23-29-69)76-64(92)48(43(5)82)39-57(85)49(21-27-67)74-60(88)20-14-9-15-32-72-59(87)19-13-7-6-10-16-41(3)80/h8,11-12,17-18,40,42-43,45-54,81-82H,6-7,9-10,13-16,19-39,67-71H2,1-5H3,(H,72,87)(H,73,91)(H,74,88)(H,75,89)(H,76,92)(H,77,93)(H,78,94)(H,79,90)/t42-,43-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1.

Question 4

What are the key properties of (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide?

Accepted Answer

(2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide has a molecular weight of 1326.69 g/mol, XLogP of -0.88, 38 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide is sourced from PubChem (CID 158756999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1326.69
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide
PubChem CID	158756999
Molecular Formula	C66H111N13O15
Molecular Weight	1326.69 g/mol
Exact Mass	1325.83
IUPAC Name	(2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide
SMILES	CC(=O)CCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)N[C@@H](CCN)C(=O)C[C@H]1CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChI	InChI=1S/C66H111N13O15/c1-40(2)34-54-66(94)78-53(25-31-71)65(93)77-52(24-30-70)58(86)38-47(42(4)81)63(91)73-33-26-45(61(89)75-50(22-28-68)56(84)37-46(62(90)79-54)35-44-17-11-8-12-18-44)36-55(83)51(23-29-69)76-64(92)48(43(5)82)39-57(85)49(21-27-67)74-60(88)20-14-9-15-32-72-59(87)19-13-7-6-10-16-41(3)80/h8,11-12,17-18,40,42-43,45-54,81-82H,6-7,9-10,13-16,19-39,67-71H2,1-5H3,(H,72,87)(H,73,91)(H,74,88)(H,75,89)(H,76,92)(H,77,93)(H,78,94)(H,79,90)/t42-,43-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1
InChIKey	FZZSIRVAFJPOGA-RQOXVUDGSA-N
XLogP	-0.88
TPSA	488.71 Å²
H-Bond Donors	15
H-Bond Acceptors	20
Rotatable Bonds	38
Heavy Atoms	94
Complexity	—