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

C58H101ClN14O20 — CID 6476123

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

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid (PubChem CID 6476123) has the molecular formula C58H101ClN14O20 and a molecular weight of 1349.98 g/mol. Its IUPAC name is 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
• PubChem CID: 6476123
• Molecular Formula: C58H101ClN14O20
• Molecular Weight: 1349.98 g/mol
• Exact Mass: 1348.70
• IUPAC Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
• SMILES: C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](CCCCN)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H](C(O)C(=O)O)NC1=O
• InChI: InChI=1S/C58H101ClN14O20/c1-5-7-8-9-10-11-12-13-14-19-33(75)28-42(77)65-40-31-93-58(91)45(41(76)30-59)72-55(87)46(47(79)56(88)89)73-48(80)34(6-2)66-54(86)44(32(3)74)71-51(83)37(23-27-63)68-49(81)35(20-15-17-24-60)67-52(84)39(70-50(82)36(22-26-62)69-53(40)85)29-43(78)64-38(57(90)92-4)21-16-18-25-61/h6,32-33,35-41,44-47,74-76,79H,5,7-31,60-63H2,1-4H3,(H,64,78)(H,65,77)(H,66,86)(H,67,84)(H,68,81)(H,69,85)(H,70,82)(H,71,83)(H,72,87)(H,73,80)(H,88,89)/b34-6+/t32-,33-,35-,36+,37-,38-,39-,40-,41+,44-,45-,46-,47?/m0/s1
• InChIKey: IOODRVDPGMGPAX-ALIWEAJTSA-N
• XLogP: -5.46
• TPSA: 565.90 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.98
LogP ≤ 5	-5.46
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid (CID 6476123) is 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid.

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

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

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

The InChIKey is IOODRVDPGMGPAX-ALIWEAJTSA-N. The full InChI is InChI=1S/C58H101ClN14O20/c1-5-7-8-9-10-11-12-13-14-19-33(75)28-42(77)65-40-31-93-58(91)45(41(76)30-59)72-55(87)46(47(79)56(88)89)73-48(80)34(6-2)66-54(86)44(32(3)74)71-51(83)37(23-27-63)68-49(81)35(20-15-17-24-60)67-52(84)39(70-50(82)36(22-26-62)69-53(40)85)29-43(78)64-38(57(90)92-4)21-16-18-25-61/h6,32-33,35-41,44-47,74-76,79H,5,7-31,60-63H2,1-4H3,(H,64,78)(H,65,77)(H,66,86)(H,67,84)(H,68,81)(H,69,85)(H,70,82)(H,71,83)(H,72,87)(H,73,80)(H,88,89)/b34-6+/t32-,33-,35-,36+,37-,38-,39-,40-,41+,44-,45-,46-,47?/m0/s1.

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

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid has a molecular weight of 1349.98 g/mol, XLogP of -5.46, 34 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 6476123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).