[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C29H39N6O8P — CID 170661614

IUPAC[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCC(C)N1CC[C@H]2CC[C@@H](C(=O)NC3(CCC(N)=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C29H39N6O8P/c1-16(2)34-12-8-19-4-6-23(26(38)33-29(10-11-29)9-7-24(30)36)35(19)27(39)22(15-34)32-25(37)21-14-18-13-17(3-5-20(18)31-21)28(40)44(41,42)43/h3,5,13-14,16,19,22-23,31H,4,6-12,15H2,1-2H3,(H2,30,36)(H,32,37)(H,33,38)(H2,41,42,43)/t19-,22+,23+/m1/s1
InChIKeyPNWVVENKYPKIFH-OIBXWCBGSA-N
MW630.64 g/mol
LogP0.97
Rot. Bonds10

About [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 170661614) has the molecular formula C29H39N6O8P and a molecular weight of 630.64 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
PubChem CID170661614
Molecular FormulaC29H39N6O8P
Molecular Weight630.64 g/mol
Exact Mass630.26
IUPAC Name[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCC(C)N1CC[C@H]2CC[C@@H](C(=O)NC3(CCC(N)=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C29H39N6O8P/c1-16(2)34-12-8-19-4-6-23(26(38)33-29(10-11-29)9-7-24(30)36)35(19)27(39)22(15-34)32-25(37)21-14-18-13-17(3-5-20(18)31-21)28(40)44(41,42)43/h3,5,13-14,16,19,22-23,31H,4,6-12,15H2,1-2H3,(H2,30,36)(H,32,37)(H,33,38)(H2,41,42,43)/t19-,22+,23+/m1/s1
InChIKeyPNWVVENKYPKIFH-OIBXWCBGSA-N
XLogP0.97
TPSA215.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The IUPAC name of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 170661614) is [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.
What is the SMILES notation for [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The canonical SMILES for [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is CC(C)N1CC[C@H]2CC[C@@H](C(=O)NC3(CCC(N)=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1.
What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The InChIKey is PNWVVENKYPKIFH-OIBXWCBGSA-N. The full InChI is InChI=1S/C29H39N6O8P/c1-16(2)34-12-8-19-4-6-23(26(38)33-29(10-11-29)9-7-24(30)36)35(19)27(39)22(15-34)32-25(37)21-14-18-13-17(3-5-20(18)31-21)28(40)44(41,42)43/h3,5,13-14,16,19,22-23,31H,4,6-12,15H2,1-2H3,(H2,30,36)(H,32,37)(H,33,38)(H2,41,42,43)/t19-,22+,23+/m1/s1.
What are the key properties of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 630.64 g/mol, XLogP of 0.97, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopropyl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 170661614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).