3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide

C48H85N13O12S — CID 21458225

About 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide

3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide (PubChem CID 21458225) has the molecular formula C48H85N13O12S and a molecular weight of 1068.35 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide
• PubChem CID: 21458225
• Molecular Formula: C48H85N13O12S
• Molecular Weight: 1068.35 g/mol
• Exact Mass: 1067.62
• IUPAC Name: 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O
• InChI: InChI=1S/C48H85N13O12S/c1-9-26(5)36-44(69)56-32(16-13-22-52-48(51)73)47(72)61-23-14-17-33(61)42(67)59-37(27(6)10-2)45(70)57-35(25(3)4)43(68)60-38(28(7)62)46(71)55-30(18-19-34(50)63)39(64)54-31(20-24-74-8)40(65)53-29(41(66)58-36)15-11-12-21-49/h25-33,35-38,62H,9-24,49H2,1-8H3,(H2,50,63)(H,53,65)(H,54,64)(H,55,71)(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H3,51,52,73)/t26-,27-,28+,29-,30+,31+,32-,33-,35-,36-,37-,38-/m0/s1
• InChIKey: MYUXMHWJTOGTSC-YOCCHESSSA-N
• XLogP: -2.41
• TPSA: 397.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.35
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide?

The IUPAC name of 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide (CID 21458225) is 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide.

What is the SMILES notation for 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide?

The canonical SMILES for 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide?

The InChIKey is MYUXMHWJTOGTSC-YOCCHESSSA-N. The full InChI is InChI=1S/C48H85N13O12S/c1-9-26(5)36-44(69)56-32(16-13-22-52-48(51)73)47(72)61-23-14-17-33(61)42(67)59-37(27(6)10-2)45(70)57-35(25(3)4)43(68)60-38(28(7)62)46(71)55-30(18-19-34(50)63)39(64)54-31(20-24-74-8)40(65)53-29(41(66)58-36)15-11-12-21-49/h25-33,35-38,62H,9-24,49H2,1-8H3,(H2,50,63)(H,53,65)(H,54,64)(H,55,71)(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H3,51,52,73)/t26-,27-,28+,29-,30+,31+,32-,33-,35-,36-,37-,38-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide?

3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide has a molecular weight of 1068.35 g/mol, XLogP of -2.41, 20 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide is sourced from PubChem (CID 21458225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).