N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide

C55H103N15O13 — CID 161072222

About N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide

N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide (PubChem CID 161072222) has the molecular formula C55H103N15O13 and a molecular weight of 1182.52 g/mol. Its IUPAC name is N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide
• PubChem CID: 161072222
• Molecular Formula: C55H103N15O13
• Molecular Weight: 1182.52 g/mol
• Exact Mass: 1181.79
• IUPAC Name: N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide
• SMILES: CCC(C)CCCC(=O)N[C@@H](CCN)CCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C55H103N15O13/c1-9-32(6)11-10-12-44(74)62-36(15-21-56)13-14-45(75)69-47(34(8)72)55(83)67-39(18-24-59)50(78)66-41-20-26-61-54(82)46(33(7)71)70-52(80)40(19-25-60)64-49(77)38(17-23-58)65-53(81)42(28-31(4)5)68-48(76)35(27-30(2)3)29-43(73)37(16-22-57)63-51(41)79/h30-42,46-47,71-72H,9-29,56-60H2,1-8H3,(H,61,82)(H,62,74)(H,63,79)(H,64,77)(H,65,81)(H,66,78)(H,67,83)(H,68,76)(H,69,75)(H,70,80)/t32?,33-,34-,35+,36-,37+,38+,39+,40+,41+,42+,46+,47+/m1/s1
• InChIKey: UEUQFUDHTSKFBE-WOUWSLJFSA-N
• XLogP: -3.96
• TPSA: 478.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.52
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide?

The IUPAC name of N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide (CID 161072222) is N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide.

What is the SMILES notation for N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide?

The canonical SMILES for N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide is CCC(C)CCCC(=O)N[C@@H](CCN)CCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide?

The InChIKey is UEUQFUDHTSKFBE-WOUWSLJFSA-N. The full InChI is InChI=1S/C55H103N15O13/c1-9-32(6)11-10-12-44(74)62-36(15-21-56)13-14-45(75)69-47(34(8)72)55(83)67-39(18-24-59)50(78)66-41-20-26-61-54(82)46(33(7)71)70-52(80)40(19-25-60)64-49(77)38(17-23-58)65-53(81)42(28-31(4)5)68-48(76)35(27-30(2)3)29-43(73)37(16-22-57)63-51(41)79/h30-42,46-47,71-72H,9-29,56-60H2,1-8H3,(H,61,82)(H,62,74)(H,63,79)(H,64,77)(H,65,81)(H,66,78)(H,67,83)(H,68,76)(H,69,75)(H,70,80)/t32?,33-,34-,35+,36-,37+,38+,39+,40+,41+,42+,46+,47+/m1/s1.

What are the key properties of N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide?

N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide has a molecular weight of 1182.52 g/mol, XLogP of -3.96, 30 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-amino-6-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexan-3-yl]-5-methylheptanamide is sourced from PubChem (CID 161072222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).