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

C45H84N16O14 — CID 146204390

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

N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide (PubChem CID 146204390) has the molecular formula C45H84N16O14 and a molecular weight of 1073.26 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 146204390
• Molecular Formula: C45H84N16O14
• Molecular Weight: 1073.26 g/mol
• Exact Mass: 1072.64
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)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]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C45H84N16O14/c1-4-5-6-7-8-9-33(65)53-27(11-17-47)38(68)59-32(23-62)43(73)56-28(12-18-48)39(69)57-31-15-21-51-44(74)35(24(2)63)61-42(72)30(14-20-50)55-40(70)29(13-19-49)58-45(75)36(25(3)64)60-34(66)22-52-37(67)26(10-16-46)54-41(31)71/h24-32,35-36,62-64H,4-23,46-50H2,1-3H3,(H,51,74)(H,52,67)(H,53,65)(H,54,71)(H,55,70)(H,56,73)(H,57,69)(H,58,75)(H,59,68)(H,60,66)(H,61,72)/t24-,25-,26+,27+,28+,29+,30+,31+,32+,35+,36+/m1/s1
• InChIKey: ZYGZAKXHGIMQSD-HKXYSBGQSA-N
• XLogP: -9.16
• TPSA: 510.89 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.26
LogP ≤ 5	-9.16
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide (CID 146204390) is N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CO)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]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The InChIKey is ZYGZAKXHGIMQSD-HKXYSBGQSA-N. The full InChI is InChI=1S/C45H84N16O14/c1-4-5-6-7-8-9-33(65)53-27(11-17-47)38(68)59-32(23-62)43(73)56-28(12-18-48)39(69)57-31-15-21-51-44(74)35(24(2)63)61-42(72)30(14-20-50)55-40(70)29(13-19-49)58-45(75)36(25(3)64)60-34(66)22-52-37(67)26(10-16-46)54-41(31)71/h24-32,35-36,62-64H,4-23,46-50H2,1-3H3,(H,51,74)(H,52,67)(H,53,65)(H,54,71)(H,55,70)(H,56,73)(H,57,69)(H,58,75)(H,59,68)(H,60,66)(H,61,72)/t24-,25-,26+,27+,28+,29+,30+,31+,32+,35+,36+/m1/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1073.26 g/mol, XLogP of -9.16, 26 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 146204390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).