2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid

C55H96ClN13O18 — CID 177448645

About 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid

2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid (PubChem CID 177448645) has the molecular formula C55H96ClN13O18 and a molecular weight of 1262.90 g/mol. Its IUPAC name is 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
• PubChem CID: 177448645
• Molecular Formula: C55H96ClN13O18
• Molecular Weight: 1262.90 g/mol
• Exact Mass: 1261.67
• IUPAC Name: 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
• SMILES: C/C=C1/NC(=O)C([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)C([C@H](O)C(=O)NCCCC)NC(=O)C(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)C([C@H](O)CCl)NC1=O
• InChI: InChI=1S/C55H96ClN13O18/c1-5-8-10-11-12-13-14-15-16-19-32(71)27-40(73)61-38-30-87-55(86)43(39(72)29-56)68-46(77)33(7-3)62-52(83)42(31(4)70)67-49(80)36(22-25-59)65-53(84)44(45(76)54(85)60-26-9-6-2)69-48(79)34(20-17-18-23-57)63-50(81)37(28-41(74)75)66-47(78)35(21-24-58)64-51(38)82/h7,31-32,34-39,42-45,70-72,76H,5-6,8-30,57-59H2,1-4H3,(H,60,85)(H,61,73)(H,62,83)(H,63,81)(H,64,82)(H,65,84)(H,66,78)(H,67,80)(H,68,77)(H,69,79)(H,74,75)/b33-7+/t31-,32+,34?,35?,36-,37-,38?,39+,42?,43?,44?,45-/m0/s1
• InChIKey: STUJHXNWDGEDCL-NMMSAGAMSA-N
• XLogP: -4.33
• TPSA: 513.58 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.90
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?

The IUPAC name of 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid (CID 177448645) is 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid.

What is the SMILES notation for 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?

The canonical SMILES for 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid is C/C=C1/NC(=O)C([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)C([C@H](O)C(=O)NCCCC)NC(=O)C(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)C([C@H](O)CCl)NC1=O.

What is the InChIKey of 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?

The InChIKey is STUJHXNWDGEDCL-NMMSAGAMSA-N. The full InChI is InChI=1S/C55H96ClN13O18/c1-5-8-10-11-12-13-14-15-16-19-32(71)27-40(73)61-38-30-87-55(86)43(39(72)29-56)68-46(77)33(7-3)62-52(83)42(31(4)70)67-49(80)36(22-25-59)65-53(84)44(45(76)54(85)60-26-9-6-2)69-48(79)34(20-17-18-23-57)63-50(81)37(28-41(74)75)66-47(78)35(21-24-58)64-51(38)82/h7,31-32,34-39,42-45,70-72,76H,5-6,8-30,57-59H2,1-4H3,(H,60,85)(H,61,73)(H,62,83)(H,63,81)(H,64,82)(H,65,84)(H,66,78)(H,67,80)(H,68,77)(H,69,79)(H,74,75)/b33-7+/t31-,32+,34?,35?,36-,37-,38?,39+,42?,43?,44?,45-/m0/s1.

What are the key properties of 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid?

2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid has a molecular weight of 1262.90 g/mol, XLogP of -4.33, 31 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E,12S,21S)-18-(4-aminobutyl)-12,24-bis(2-aminoethyl)-15-[(1S)-2-(butylamino)-1-hydroxy-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-6-ethylidene-9-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid is sourced from PubChem (CID 177448645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).