(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid

C75H105Cl2N13O26 — CID 160624318

About (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid

(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid (PubChem CID 160624318) has the molecular formula C75H105Cl2N13O26 and a molecular weight of 1675.64 g/mol. Its IUPAC name is (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid
• PubChem CID: 160624318
• Molecular Formula: C75H105Cl2N13O26
• Molecular Weight: 1675.64 g/mol
• Exact Mass: 1673.67
• IUPAC Name: (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)C(=O)O[C@@H]1C
• InChI: InChI=1S/C75H105Cl2N13O26/c1-6-8-9-10-11-12-16-21-61(99)85-52(24-43-18-14-13-15-19-43)73(111)87-51(32-60(79)98)58(96)25-44(27-65(104)105)69(107)90-66-42(5)116-75(113)53(31-56(94)48-28-46(76)29-49(77)67(48)80-7-2)88-71(109)47(40(3)23-64(102)103)30-59(97)54(35-91)86-63(101)33-81-72(110)55(37-115-39-93)89-68(106)41(4)83-70(108)45(36-114-38-92)26-57(95)50(20-17-22-78)84-62(100)34-82-74(66)112/h13-15,18-19,28-29,38-42,44-45,47,50-55,66,80,91H,6-12,16-17,20-27,30-37,78H2,1-5H3,(H2,79,98)(H,81,110)(H,82,112)(H,83,108)(H,84,100)(H,85,99)(H,86,101)(H,87,111)(H,88,109)(H,89,106)(H,90,107)(H,102,103)(H,104,105)/t40-,41-,42-,44+,45+,47+,50+,51-,52+,53+,54-,55+,66+/m1/s1
• InChIKey: RHCDUXCTCPJKBO-WLESSPQSSA-N
• XLogP: -1.28
• TPSA: 614.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.64
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid?

The IUPAC name of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid (CID 160624318) is (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid.

What is the SMILES notation for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid?

The canonical SMILES for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)C[C@@H](COC=O)C(=O)N[C@H](C)C(=O)N[C@@H](COC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)C[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2cc(Cl)cc(Cl)c2NCC)C(=O)O[C@@H]1C.

What is the InChIKey of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid?

The InChIKey is RHCDUXCTCPJKBO-WLESSPQSSA-N. The full InChI is InChI=1S/C75H105Cl2N13O26/c1-6-8-9-10-11-12-16-21-61(99)85-52(24-43-18-14-13-15-19-43)73(111)87-51(32-60(79)98)58(96)25-44(27-65(104)105)69(107)90-66-42(5)116-75(113)53(31-56(94)48-28-46(76)29-49(77)67(48)80-7-2)88-71(109)47(40(3)23-64(102)103)30-59(97)54(35-91)86-63(101)33-81-72(110)55(37-115-39-93)89-68(106)41(4)83-70(108)45(36-114-38-92)26-57(95)50(20-17-22-78)84-62(100)34-82-74(66)112/h13-15,18-19,28-29,38-42,44-45,47,50-55,66,80,91H,6-12,16-17,20-27,30-37,78H2,1-5H3,(H2,79,98)(H,81,110)(H,82,112)(H,83,108)(H,84,100)(H,85,99)(H,86,101)(H,87,111)(H,88,109)(H,89,106)(H,90,107)(H,102,103)(H,104,105)/t40-,41-,42-,44+,45+,47+,50+,51-,52+,53+,54-,55+,66+/m1/s1.

What are the key properties of (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid?

(3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid has a molecular weight of 1675.64 g/mol, XLogP of -1.28, 40 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-8-amino-3-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-(3-aminopropyl)-6-[(2R)-1-carboxypropan-2-yl]-3-[2-[3,5-dichloro-2-(ethylamino)phenyl]-2-oxoethyl]-15,21-bis(formyloxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,10,13,16,19,25,28-heptazacyclohentriacont-30-yl]carbamoyl]-6-[[(2S)-2-(decanoylamino)-3-phenylpropanoyl]amino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 160624318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).