N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

C51H88N14O16 — CID 146204398

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (PubChem CID 146204398) has the molecular formula C51H88N14O16 and a molecular weight of 1153.35 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 146204398
• Molecular Formula: C51H88N14O16
• Molecular Weight: 1153.35 g/mol
• Exact Mass: 1152.65
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NC(CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C51H88N14O16/c1-5-6-7-8-12-15-38(71)56-31(16-20-52)45(75)64-41(29(4)70)51(81)62-36(25-66)47(77)58-34-19-23-55-49(79)39(27(2)68)63-48(78)37(26-67)61-43(73)33(18-22-54)59-50(80)40(28(3)69)65-46(76)35(24-30-13-10-9-11-14-30)60-42(72)32(17-21-53)57-44(34)74/h9-11,13-14,27-29,31-37,39-41,46,65-70,76H,5-8,12,15-26,52-54H2,1-4H3,(H,55,79)(H,56,71)(H,57,74)(H,58,77)(H,59,80)(H,60,72)(H,61,73)(H,62,81)(H,63,78)(H,64,75)/t27-,28-,29-,31+,32+,33+,34+,35-,36?,37+,39+,40+,41+,46?/m1/s1
• InChIKey: WORNQLWXCQTXAW-JFJYGZNJSA-N
• XLogP: -8.08
• TPSA: 502.47 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.35
LogP ≤ 5	-8.08
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide (CID 146204398) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NC(CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

The InChIKey is WORNQLWXCQTXAW-JFJYGZNJSA-N. The full InChI is InChI=1S/C51H88N14O16/c1-5-6-7-8-12-15-38(71)56-31(16-20-52)45(75)64-41(29(4)70)51(81)62-36(25-66)47(77)58-34-19-23-55-49(79)39(27(2)68)63-48(78)37(26-67)61-43(73)33(18-22-54)59-50(80)40(28(3)69)65-46(76)35(24-30-13-10-9-11-14-30)60-42(72)32(17-21-53)57-44(34)74/h9-11,13-14,27-29,31-37,39-41,46,65-70,76H,5-8,12,15-26,52-54H2,1-4H3,(H,55,79)(H,56,71)(H,57,74)(H,58,77)(H,59,80)(H,60,72)(H,61,73)(H,62,81)(H,63,78)(H,64,75)/t27-,28-,29-,31+,32+,33+,34+,35-,36?,37+,39+,40+,41+,46?/m1/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide?

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1153.35 g/mol, XLogP of -8.08, 26 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-15-benzyl-14-hydroxy-3,12-bis[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 146204398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).