(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

C47H88N16O12 — CID 10898425

About (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (PubChem CID 10898425) has the molecular formula C47H88N16O12 and a molecular weight of 1069.32 g/mol. Its IUPAC name is (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.

Molecular Properties

• Compound Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• PubChem CID: 10898425
• Molecular Formula: C47H88N16O12
• Molecular Weight: 1069.32 g/mol
• Exact Mass: 1068.68
• IUPAC Name: (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
• SMILES: CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=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)CN2CCN(CC2)C(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C47H88N16O12/c1-5-27(2)8-6-7-9-36(66)54-31(11-17-49)43(71)61-39(29(4)65)46(74)58-32(12-18-50)41(69)57-34-15-21-53-45(73)38(28(3)64)60-44(72)33(13-19-51)56-40(68)30(10-16-48)55-37(67)26-62-22-24-63(25-23-62)47(75)35(14-20-52)59-42(34)70/h27-35,38-39,64-65H,5-26,48-52H2,1-4H3,(H,53,73)(H,54,66)(H,55,67)(H,56,68)(H,57,69)(H,58,74)(H,59,70)(H,60,72)(H,61,71)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1
• InChIKey: WIDSEVYJVOGBSM-LAFARXFKSA-N
• XLogP: -7.36
• TPSA: 456.01 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.32
LogP ≤ 5	-7.36
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The IUPAC name of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (CID 10898425) is (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.

What is the SMILES notation for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The canonical SMILES for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide is CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=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)CN2CCN(CC2)C(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

The InChIKey is WIDSEVYJVOGBSM-LAFARXFKSA-N. The full InChI is InChI=1S/C47H88N16O12/c1-5-27(2)8-6-7-9-36(66)54-31(11-17-49)43(71)61-39(29(4)65)46(74)58-32(12-18-50)41(69)57-34-15-21-53-45(73)38(28(3)64)60-44(72)33(13-19-51)56-40(68)30(10-16-48)55-37(67)26-62-22-24-63(25-23-62)47(75)35(14-20-52)59-42(34)70/h27-35,38-39,64-65H,5-26,48-52H2,1-4H3,(H,53,73)(H,54,66)(H,55,67)(H,56,68)(H,57,69)(H,58,74)(H,59,70)(H,60,72)(H,61,71)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1.

What are the key properties of (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide?

(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide has a molecular weight of 1069.32 g/mol, XLogP of -7.36, 25 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(5S,8S,11S,16S,19S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-3,6,9,12,17,20-hexaoxo-1,4,7,10,13,18,21-heptazabicyclo[19.2.2]pentacosan-16-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide is sourced from PubChem (CID 10898425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).